2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide

C28H27ClN4O4 — CID 67014343

IUPAC2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2ccc(O)c(O)c2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C28H27ClN4O4/c1-33(17-18-7-3-2-4-8-18)28-31-16-21(26(32-28)20-9-5-6-10-22(20)29)27(37)30-14-13-23(34)19-11-12-24(35)25(36)15-19/h2-12,15-16,23,34-36H,13-14,17H2,1H3,(H,30,37)
InChIKeyHOVMLAUIFIRLFA-UHFFFAOYSA-N
MW519.00 g/mol
LogP4.70
Rot. Bonds9

About 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide

2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide (PubChem CID 67014343) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide
PubChem CID67014343
Molecular FormulaC28H27ClN4O4
Molecular Weight519.00 g/mol
Exact Mass518.17
IUPAC Name2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2ccc(O)c(O)c2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C28H27ClN4O4/c1-33(17-18-7-3-2-4-8-18)28-31-16-21(26(32-28)20-9-5-6-10-22(20)29)27(37)30-14-13-23(34)19-11-12-24(35)25(36)15-19/h2-12,15-16,23,34-36H,13-14,17H2,1H3,(H,30,37)
InChIKeyHOVMLAUIFIRLFA-UHFFFAOYSA-N
XLogP4.70
TPSA118.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide
CID 11477893
2-[benzyl(methyl)amino]-N-[3-(4-cyanophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
CID 67013211
2-(dimethylamino)-N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-4-phenylpyrimidine-5-carboxamide
CID 11338343
2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide
CID 91228568
2-(dimethylamino)-N-[3-[3-(2,2-dimethylpropanoylamino)phenyl]-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
CID 11225288
2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide
CID 110027727
[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 68886780
4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 22005903
[4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate
CID 68848185
5-chloro-2-fluoro-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 111471543
2-[benzyl(methyl)amino]-N-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
CID 109305098
2-[benzyl(methyl)amino]-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109256817

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide (CID 67014343) is 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide is CN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2ccc(O)c(O)c2)c(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide?
The InChIKey is HOVMLAUIFIRLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-33(17-18-7-3-2-4-8-18)28-31-16-21(26(32-28)20-9-5-6-10-22(20)29)27(37)30-14-13-23(34)19-11-12-24(35)25(36)15-19/h2-12,15-16,23,34-36H,13-14,17H2,1H3,(H,30,37).
What are the key properties of 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide has a molecular weight of 519.00 g/mol, XLogP of 4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[3-(3,4-dihydroxyphenyl)-3-hydroxypropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 67014343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).