2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide

C29H31N5O4 — CID 172861685

IUPAC2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide
SMILESCN(C)c1ncc(C(=O)O)c(-c2ccccc2)n1.CNCC(O)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C16H18N2O2.C13H13N3O2/c1-17-11-15(19)13-8-5-9-14(10-13)18-16(20)12-6-3-2-4-7-12;1-16(2)13-14-8-10(12(17)18)11(15-13)9-6-4-3-5-7-9/h2-10,15,17,19H,11H2,1H3,(H,18,20);3-8H,1-2H3,(H,17,18)
InChIKeyZKYWYBJSFFSROM-UHFFFAOYSA-N
MW513.60 g/mol
LogP4.10
Rot. Bonds8

About 2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide

2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide (PubChem CID 172861685) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide
PubChem CID172861685
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide
SMILESCN(C)c1ncc(C(=O)O)c(-c2ccccc2)n1.CNCC(O)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C16H18N2O2.C13H13N3O2/c1-17-11-15(19)13-8-5-9-14(10-13)18-16(20)12-6-3-2-4-7-12;1-16(2)13-14-8-10(12(17)18)11(15-13)9-6-4-3-5-7-9/h2-10,15,17,19H,11H2,1H3,(H,18,20);3-8H,1-2H3,(H,17,18)
InChIKeyZKYWYBJSFFSROM-UHFFFAOYSA-N
XLogP4.10
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(dimethylamino)-N-[3-[3-(2,2-dimethylpropanoylamino)phenyl]-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
CID 11225288
N-[3-(1-hydroxyethyl)phenyl]-4-phenylbenzamide
CID 18552677
N-[1-(3-benzamidophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 46514714
4-benzamido-N-[1-(3-benzamidophenyl)ethyl]-N-methylbenzamide
CID 46537045
N-[3-[1-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]ethyl]phenyl]benzamide
CID 24647786
N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 68644459
N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide
CID 46533483
N-[1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-yl]benzamide
CID 58837417
N-(3-methylphenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide
CID 53143497
2-benzoyl-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 11841462
N-[(1R)-1-(3-benzamidophenyl)ethyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 31869991
N-[3-[1-[methyl-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]ethyl]phenyl]benzamide
CID 24655533

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide?
The IUPAC name of 2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide (CID 172861685) is 2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide.
What is the SMILES notation for 2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide?
The canonical SMILES for 2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide is CN(C)c1ncc(C(=O)O)c(-c2ccccc2)n1.CNCC(O)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of 2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide?
The InChIKey is ZKYWYBJSFFSROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.C13H13N3O2/c1-17-11-15(19)13-8-5-9-14(10-13)18-16(20)12-6-3-2-4-7-12;1-16(2)13-14-8-10(12(17)18)11(15-13)9-6-4-3-5-7-9/h2-10,15,17,19H,11H2,1H3,(H,18,20);3-8H,1-2H3,(H,17,18).
What are the key properties of 2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide?
2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide has a molecular weight of 513.60 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-phenylpyrimidine-5-carboxylic acid;N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 172861685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).