2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C24H23ClN4O4 — CID 142959767

IUPAC2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESC=CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(OC)cc3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C24H23ClN4O4/c1-4-29(2)23-19(14-21(30)31)22(25)27-20(28-23)13-15-5-9-17(10-6-15)26-24(32)16-7-11-18(33-3)12-8-16/h4-12H,1,13-14H2,2-3H3,(H,26,32)(H,30,31)
InChIKeyRDSVUMLIEFGEJY-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.19
Rot. Bonds9

About 2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 142959767) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID142959767
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESC=CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(OC)cc3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C24H23ClN4O4/c1-4-29(2)23-19(14-21(30)31)22(25)27-20(28-23)13-15-5-9-17(10-6-15)26-24(32)16-7-11-18(33-3)12-8-16/h4-12H,1,13-14H2,2-3H3,(H,26,32)(H,30,31)
InChIKeyRDSVUMLIEFGEJY-UHFFFAOYSA-N
XLogP4.19
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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Related Compounds

N-{4-[(2-Chlorophenyl)(Pyrimidin-4-Yl)carbamoyl]phenyl}-4-Methoxybenzamide
CID 105539834
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001296
2-(4-(5-Allyl-2-(4-methoxyphenyl)-6-methylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54586015
4-(5-Allyl-2-(4-methoxyphenyl)-6-methylpyrimidin-4-ylamino)benzoic acid
CID 54586993
N-(4-methylphenyl)-4-(2-pyrimidinyloxy)benzenecarboxamide
CID 1472910
US10287253, Example 25
CID 134562919
(2-{6-[4-(4-Methoxybenzoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine
CID 56711291
4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide
CID 155518000
4-methoxy-N-[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134799567
(4-Methoxyphenyl)-[3-[4-(4-methylanilino)pyrimidin-2-yl]-1,3-diazinan-1-yl]methanone
CID 134800359
(4-(2-(Ethylamino)-6-methylpyrimidin-4-yl)piperazin-1-yl)(4-methoxyphenyl)methanone
CID 50945971
N-[1-[4-(2-chloroanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methoxybenzamide
CID 134799163

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 142959767) is 2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is C=CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(OC)cc3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is RDSVUMLIEFGEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-4-29(2)23-19(14-21(30)31)22(25)27-20(28-23)13-15-5-9-17(10-6-15)26-24(32)16-7-11-18(33-3)12-8-16/h4-12H,1,13-14H2,2-3H3,(H,26,32)(H,30,31).
What are the key properties of 2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 466.93 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[ethenyl(methyl)amino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 142959767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).