4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate

C24H21ClN4O4 — CID 118035177

IUPAC4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
SMILESO=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCN1C=NC=CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN4O4/c25-18-8-6-16(7-9-18)23(31)28-21(24(32)33-15-29-11-3-10-26-14-29)12-17-13-22(30)27-20-5-2-1-4-19(17)20/h1-10,13-14,21H,11-12,15H2,(H,27,30)(H,28,31)
InChIKeyGFLLZCAHNGRGPF-UHFFFAOYSA-N
MW464.91 g/mol
LogP2.88
Rot. Bonds7

About 4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate

4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate (PubChem CID 118035177) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is 4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate.

Molecular Properties

Compound Name4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
PubChem CID118035177
Molecular FormulaC24H21ClN4O4
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC Name4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
SMILESO=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCN1C=NC=CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN4O4/c25-18-8-6-16(7-9-18)23(31)28-21(24(32)33-15-29-11-3-10-26-14-29)12-17-13-22(30)27-20-5-2-1-4-19(17)20/h1-10,13-14,21H,11-12,15H2,(H,27,30)(H,28,31)
InChIKeyGFLLZCAHNGRGPF-UHFFFAOYSA-N
XLogP2.88
TPSA103.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035160
2-methylsulfanylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035318
2-piperidin-1-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035262
2-oxobutyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035210
2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 86296442
potassium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174621990
magnesium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174143379
[2-(2-morpholin-4-ylethoxy)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 86296443
(3-methylphenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035165
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035450
2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid
CID 118035223
2-[[(2S)-2-amino-3-[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]oxypropanoyl]amino]acetic acid
CID 42625482

Frequently Asked Questions

What is the IUPAC name of 4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
The IUPAC name of 4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate (CID 118035177) is 4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate.
What is the SMILES notation for 4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
The canonical SMILES for 4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate is O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCN1C=NC=CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
The InChIKey is GFLLZCAHNGRGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c25-18-8-6-16(7-9-18)23(31)28-21(24(32)33-15-29-11-3-10-26-14-29)12-17-13-22(30)27-20-5-2-1-4-19(17)20/h1-10,13-14,21H,11-12,15H2,(H,27,30)(H,28,31).
What are the key properties of 4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate has a molecular weight of 464.91 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyrimidin-3-ylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate is sourced from PubChem (CID 118035177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).