3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid

C22H18Cl2N4O6 — CID 70125545

IUPAC3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccccc1C(=O)NC(Cc1cnc(=O)[nH]c1NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C22H18Cl2N4O6/c1-34-16-8-3-2-5-12(16)19(29)26-15(21(31)32)9-11-10-25-22(33)28-18(11)27-20(30)17-13(23)6-4-7-14(17)24/h2-8,10,15H,9H2,1H3,(H,26,29)(H,31,32)(H2,25,27,28,30,33)
InChIKeyCOAUMKNLPDJWBV-UHFFFAOYSA-N
MW505.31 g/mol
LogP2.76
Rot. Bonds8

About 3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid

3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid (PubChem CID 70125545) has the molecular formula C22H18Cl2N4O6 and a molecular weight of 505.31 g/mol. Its IUPAC name is 3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid
PubChem CID70125545
Molecular FormulaC22H18Cl2N4O6
Molecular Weight505.31 g/mol
Exact Mass504.06
IUPAC Name3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccccc1C(=O)NC(Cc1cnc(=O)[nH]c1NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C22H18Cl2N4O6/c1-34-16-8-3-2-5-12(16)19(29)26-15(21(31)32)9-11-10-25-22(33)28-18(11)27-20(30)17-13(23)6-4-7-14(17)24/h2-8,10,15H,9H2,1H3,(H,26,29)(H,31,32)(H2,25,27,28,30,33)
InChIKeyCOAUMKNLPDJWBV-UHFFFAOYSA-N
XLogP2.76
TPSA150.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.31
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 70122730
2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 70123405
(2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70123719
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
(2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70124443
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(1-hydroxyethyl)-4-(2-methoxyphenyl)phenyl]propanoic acid
CID 54148584
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70131290
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)-3-(1-hydroxyethyl)phenyl]propanoic acid
CID 54296705
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2,6-dichloro-N-(2-methoxyphenyl)benzamide
CID 853872

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid (CID 70125545) is 3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid is COc1ccccc1C(=O)NC(Cc1cnc(=O)[nH]c1NC(=O)c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid?
The InChIKey is COAUMKNLPDJWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O6/c1-34-16-8-3-2-5-12(16)19(29)26-15(21(31)32)9-11-10-25-22(33)28-18(11)27-20(30)17-13(23)6-4-7-14(17)24/h2-8,10,15H,9H2,1H3,(H,26,29)(H,31,32)(H2,25,27,28,30,33).
What are the key properties of 3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid?
3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid has a molecular weight of 505.31 g/mol, XLogP of 2.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]-2-[(2-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 70125545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).