methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate

C22H18ClFN4O3 — CID 118287392

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESC#CCNC(=O)c1ccc(C2=NC(c3ccc(F)cc3Cl)C(C(=O)OC)=C(C)N2)nc1
InChIInChI=1S/C22H18ClFN4O3/c1-4-9-25-21(29)13-5-8-17(26-11-13)20-27-12(2)18(22(30)31-3)19(28-20)15-7-6-14(24)10-16(15)23/h1,5-8,10-11,19H,9H2,2-3H3,(H,25,29)(H,27,28)
InChIKeyYEAXYNLLMSXQPY-UHFFFAOYSA-N
MW440.86 g/mol
LogP2.78
Rot. Bonds5

About methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 118287392) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID118287392
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESC#CCNC(=O)c1ccc(C2=NC(c3ccc(F)cc3Cl)C(C(=O)OC)=C(C)N2)nc1
InChIInChI=1S/C22H18ClFN4O3/c1-4-9-25-21(29)13-5-8-17(26-11-13)20-27-12(2)18(22(30)31-3)19(28-20)15-7-6-14(24)10-16(15)23/h1,5-8,10-11,19H,9H2,2-3H3,(H,25,29)(H,27,28)
InChIKeyYEAXYNLLMSXQPY-UHFFFAOYSA-N
XLogP2.78
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 71494454
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
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
methane;methyl 4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 159961175
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 78197115
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59272696
ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354210
methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 129056415
2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 123965140
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139036011
ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354108
4-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1,3-thiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 150597846

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate (CID 118287392) is methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate is C#CCNC(=O)c1ccc(C2=NC(c3ccc(F)cc3Cl)C(C(=O)OC)=C(C)N2)nc1.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is YEAXYNLLMSXQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-4-9-25-21(29)13-5-8-17(26-11-13)20-27-12(2)18(22(30)31-3)19(28-20)15-7-6-14(24)10-16(15)23/h1,5-8,10-11,19H,9H2,2-3H3,(H,25,29)(H,27,28).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 440.86 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 118287392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).