N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate

C75H79BCl7N13O15 — CID 158052355

IUPACN-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1Cl.CCOC(=O)C1=CNC(Cl)NC1Cl.CCOC(=O)c1c[nH]c(=O)[nH]c1=O.CCOC(=O)c1cnc(Cl)nc1-c1ccccc1Cl.CCOC(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1Cl.OB(O)c1ccccc1Cl
InChIInChI=1S/C25H27ClN4O2.C17H18ClN3O3.C13H10Cl2N2O2.C7H10Cl2N2O2.C7H8N2O4.C6H6BClO2/c1-18(2)30(17-19-8-4-3-5-9-19)24(31)21-16-27-25(29-12-14-32-15-13-29)28-23(21)20-10-6-7-11-22(20)26;1-2-24-16(22)13-11-19-17(21-7-9-23-10-8-21)20-15(13)12-5-3-4-6-14(12)18;1-2-19-12(18)9-7-16-13(15)17-11(9)8-5-3-4-6-10(8)14;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-2-13-6(11)4-3-8-7(12)9-5(4)10;8-6-4-2-1-3-5(6)7(9)10/h3-11,16,18H,12-15,17H2,1-2H3;3-6,11H,2,7-10H2,1H3;3-7H,2H2,1H3;3,5,7,10-11H,2H2,1H3;3H,2H2,1H3,(H2,8,9,10,12);1-4,9-10H
InChIKeyFJQCESGBAUFJRU-UHFFFAOYSA-N
MW1661.52 g/mol
LogP11.10
Rot. Bonds18

About N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate

N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 158052355) has the molecular formula C75H79BCl7N13O15 and a molecular weight of 1661.52 g/mol. Its IUPAC name is N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound NameN-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID158052355
Molecular FormulaC75H79BCl7N13O15
Molecular Weight1661.52 g/mol
Exact Mass1657.37
IUPAC NameN-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1Cl.CCOC(=O)C1=CNC(Cl)NC1Cl.CCOC(=O)c1c[nH]c(=O)[nH]c1=O.CCOC(=O)c1cnc(Cl)nc1-c1ccccc1Cl.CCOC(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1Cl.OB(O)c1ccccc1Cl
InChIInChI=1S/C25H27ClN4O2.C17H18ClN3O3.C13H10Cl2N2O2.C7H10Cl2N2O2.C7H8N2O4.C6H6BClO2/c1-18(2)30(17-19-8-4-3-5-9-19)24(31)21-16-27-25(29-12-14-32-15-13-29)28-23(21)20-10-6-7-11-22(20)26;1-2-24-16(22)13-11-19-17(21-7-9-23-10-8-21)20-15(13)12-5-3-4-6-14(12)18;1-2-19-12(18)9-7-16-13(15)17-11(9)8-5-3-4-6-10(8)14;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-2-13-6(11)4-3-8-7(12)9-5(4)10;8-6-4-2-1-3-5(6)7(9)10/h3-11,16,18H,12-15,17H2,1-2H3;3-6,11H,2,7-10H2,1H3;3-7H,2H2,1H3;3,5,7,10-11H,2H2,1H3;3H,2H2,1H3,(H2,8,9,10,12);1-4,9-10H
InChIKeyFJQCESGBAUFJRU-UHFFFAOYSA-N
XLogP11.10
TPSA358.03 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001661.52
LogP ≤ 511.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 157199303
N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide;4-(2-chloropyrimidin-4-yl)benzaldehyde;4-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]morpholine;2,4-dichloropyrimidine;(4-formylphenyl)boronic acid;methyl 4-(aminomethyl)benzoate
CID 159499458

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 158052355) is N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate is CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1Cl.CCOC(=O)C1=CNC(Cl)NC1Cl.CCOC(=O)c1c[nH]c(=O)[nH]c1=O.CCOC(=O)c1cnc(Cl)nc1-c1ccccc1Cl.CCOC(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1Cl.OB(O)c1ccccc1Cl.
What is the InChIKey of N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is FJQCESGBAUFJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2.C17H18ClN3O3.C13H10Cl2N2O2.C7H10Cl2N2O2.C7H8N2O4.C6H6BClO2/c1-18(2)30(17-19-8-4-3-5-9-19)24(31)21-16-27-25(29-12-14-32-15-13-29)28-23(21)20-10-6-7-11-22(20)26;1-2-24-16(22)13-11-19-17(21-7-9-23-10-8-21)20-15(13)12-5-3-4-6-14(12)18;1-2-19-12(18)9-7-16-13(15)17-11(9)8-5-3-4-6-10(8)14;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-2-13-6(11)4-3-8-7(12)9-5(4)10;8-6-4-2-1-3-5(6)7(9)10/h3-11,16,18H,12-15,17H2,1-2H3;3-6,11H,2,7-10H2,1H3;3-7H,2H2,1H3;3,5,7,10-11H,2H2,1H3;3H,2H2,1H3,(H2,8,9,10,12);1-4,9-10H.
What are the key properties of N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 1661.52 g/mol, XLogP of 11.10, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-chlorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;(2-chlorophenyl)boronic acid;ethyl 2-chloro-4-(2-chlorophenyl)pyrimidine-5-carboxylate;ethyl 4-(2-chlorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 2,4-dichloro-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 158052355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).