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

C28H27ClN4O4 — CID 11477893

IUPAC2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide
SMILESCN(CC(O)c1ccc(O)c(O)c1)C(=O)c1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1Cl
InChIInChI=1S/C28H27ClN4O4/c1-32(17-25(36)19-12-13-23(34)24(35)14-19)27(37)21-15-30-28(33(2)16-18-8-4-3-5-9-18)31-26(21)20-10-6-7-11-22(20)29/h3-15,25,34-36H,16-17H2,1-2H3
InChIKeyWOPNYJARJPZJTI-UHFFFAOYSA-N
MW519.00 g/mol
LogP4.65
Rot. Bonds8

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

2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide (PubChem CID 11477893) 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-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide
PubChem CID11477893
Molecular FormulaC28H27ClN4O4
Molecular Weight519.00 g/mol
Exact Mass518.17
IUPAC Name2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide
SMILESCN(CC(O)c1ccc(O)c(O)c1)C(=O)c1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1Cl
InChIInChI=1S/C28H27ClN4O4/c1-32(17-25(36)19-12-13-23(34)24(35)14-19)27(37)21-15-30-28(33(2)16-18-8-4-3-5-9-18)31-26(21)20-10-6-7-11-22(20)29/h3-15,25,34-36H,16-17H2,1-2H3
InChIKeyWOPNYJARJPZJTI-UHFFFAOYSA-N
XLogP4.65
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 54.65
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide (CID 11477893) is 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide is CN(CC(O)c1ccc(O)c(O)c1)C(=O)c1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1Cl.
What is the InChIKey of 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide?
The InChIKey is WOPNYJARJPZJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-32(17-25(36)19-12-13-23(34)24(35)14-19)27(37)21-15-30-28(33(2)16-18-8-4-3-5-9-18)31-26(21)20-10-6-7-11-22(20)29/h3-15,25,34-36H,16-17H2,1-2H3.
What are the key properties of 2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-4-(2-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide has a molecular weight of 519.00 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 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-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 11477893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).