2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate

C78H64Cl4F4N16O8S — CID 158604087

IUPAC2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESC#CCNC(=O)C1=C(C)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.CC1=C(C(=O)OCCN=[N+]=[N-])C(c2ccc(F)cc2Cl)N=C(c2ccncc2)N1.COC(=O)C1=C(C)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.COC(=O)C1=C(C)NC(c2nc3ccc(OC)cc3s2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C21H17ClFN3O3S.C20H16ClFN4O.C19H16ClFN6O2.C18H15ClFN3O2/c1-10-17(21(27)29-3)18(13-6-4-11(23)8-14(13)22)26-19(24-10)20-25-15-7-5-12(28-2)9-16(15)30-20;1-3-8-24-20(27)17-12(2)25-19(13-6-9-23-10-7-13)26-18(17)15-5-4-14(22)11-16(15)21;1-11-16(19(28)29-9-8-24-27-22)17(14-3-2-13(21)10-15(14)20)26-18(25-11)12-4-6-23-7-5-12;1-10-15(18(24)25-2)16(13-4-3-12(20)9-14(13)19)23-17(22-10)11-5-7-21-8-6-11/h4-9,18H,1-3H3,(H,24,26);1,4-7,9-11,18H,8H2,2H3,(H,24,27)(H,25,26);2-7,10,17H,8-9H2,1H3,(H,25,26);3-9,16H,1-2H3,(H,22,23)
InChIKeyHVZPQTBMTFQDGP-UHFFFAOYSA-N
MW1603.34 g/mol
LogP15.13
Rot. Bonds17

About 2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate

2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 158604087) has the molecular formula C78H64Cl4F4N16O8S and a molecular weight of 1603.34 g/mol. Its IUPAC name is 2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID158604087
Molecular FormulaC78H64Cl4F4N16O8S
Molecular Weight1603.34 g/mol
Exact Mass1600.35
IUPAC Name2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESC#CCNC(=O)C1=C(C)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.CC1=C(C(=O)OCCN=[N+]=[N-])C(c2ccc(F)cc2Cl)N=C(c2ccncc2)N1.COC(=O)C1=C(C)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.COC(=O)C1=C(C)NC(c2nc3ccc(OC)cc3s2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C21H17ClFN3O3S.C20H16ClFN4O.C19H16ClFN6O2.C18H15ClFN3O2/c1-10-17(21(27)29-3)18(13-6-4-11(23)8-14(13)22)26-19(24-10)20-25-15-7-5-12(28-2)9-16(15)30-20;1-3-8-24-20(27)17-12(2)25-19(13-6-9-23-10-7-13)26-18(17)15-5-4-14(22)11-16(15)21;1-11-16(19(28)29-9-8-24-27-22)17(14-3-2-13(21)10-15(14)20)26-18(25-11)12-4-6-23-7-5-12;1-10-15(18(24)25-2)16(13-4-3-12(20)9-14(13)19)23-17(22-10)11-5-7-21-8-6-11/h4-9,18H,1-3H3,(H,24,26);1,4-7,9-11,18H,8H2,2H3,(H,24,27)(H,25,26);2-7,10,17H,8-9H2,1H3,(H,25,26);3-9,16H,1-2H3,(H,22,23)
InChIKeyHVZPQTBMTFQDGP-UHFFFAOYSA-N
XLogP15.13
TPSA315.11 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.34
LogP ≤ 515.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (CID 158604087) is 2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate is C#CCNC(=O)C1=C(C)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.CC1=C(C(=O)OCCN=[N+]=[N-])C(c2ccc(F)cc2Cl)N=C(c2ccncc2)N1.COC(=O)C1=C(C)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.COC(=O)C1=C(C)NC(c2nc3ccc(OC)cc3s2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of 2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HVZPQTBMTFQDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S.C20H16ClFN4O.C19H16ClFN6O2.C18H15ClFN3O2/c1-10-17(21(27)29-3)18(13-6-4-11(23)8-14(13)22)26-19(24-10)20-25-15-7-5-12(28-2)9-16(15)30-20;1-3-8-24-20(27)17-12(2)25-19(13-6-9-23-10-7-13)26-18(17)15-5-4-14(22)11-16(15)21;1-11-16(19(28)29-9-8-24-27-22)17(14-3-2-13(21)10-15(14)20)26-18(25-11)12-4-6-23-7-5-12;1-10-15(18(24)25-2)16(13-4-3-12(20)9-14(13)19)23-17(22-10)11-5-7-21-8-6-11/h4-9,18H,1-3H3,(H,24,26);1,4-7,9-11,18H,8H2,2H3,(H,24,27)(H,25,26);2-7,10,17H,8-9H2,1H3,(H,25,26);3-9,16H,1-2H3,(H,22,23).
What are the key properties of 2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?
2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1603.34 g/mol, XLogP of 15.13, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidoethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate;4-(2-chloro-4-fluorophenyl)-6-methyl-N-prop-2-ynyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxamide;methyl 4-(2-chloro-4-fluorophenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 158604087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).