2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid

C23H21ClN4O4 — CID 126586248

IUPAC2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid
SMILESCc1cccc(CNc2ncc(-c3cc(OC4CCNC4=O)c(Cl)c(C(=O)O)c3)cn2)c1
InChIInChI=1S/C23H21ClN4O4/c1-13-3-2-4-14(7-13)10-26-23-27-11-16(12-28-23)15-8-17(22(30)31)20(24)19(9-15)32-18-5-6-25-21(18)29/h2-4,7-9,11-12,18H,5-6,10H2,1H3,(H,25,29)(H,30,31)(H,26,27,28)
InChIKeySFVXKVLUIJIDDG-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.68
Rot. Bonds7

About 2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid

2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid (PubChem CID 126586248) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid
PubChem CID126586248
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid
SMILESCc1cccc(CNc2ncc(-c3cc(OC4CCNC4=O)c(Cl)c(C(=O)O)c3)cn2)c1
InChIInChI=1S/C23H21ClN4O4/c1-13-3-2-4-14(7-13)10-26-23-27-11-16(12-28-23)15-8-17(22(30)31)20(24)19(9-15)32-18-5-6-25-21(18)29/h2-4,7-9,11-12,18H,5-6,10H2,1H3,(H,25,29)(H,30,31)(H,26,27,28)
InChIKeySFVXKVLUIJIDDG-UHFFFAOYSA-N
XLogP3.68
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid with MolForge

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Related Compounds

3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid
CID 126586126
methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate
CID 126586127
2-[(3-methylphenyl)methylamino]-N-phenylpyrimidine-5-carboxamide
CID 109255987
methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate
CID 126586113
2-[(4-fluorophenyl)methylamino]-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109255808
2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]-N-[(3-methylphenyl)methyl]benzamide
CID 126629412
N-(2,4-dimethylphenyl)-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255994
[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109255963
methyl 3-methoxy-4-(2-oxopyrrolidin-3-yl)oxybenzoate
CID 117053316
N-(2,3-dimethylphenyl)-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255999
N-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255947
2-[3-(hydroxymethyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
CID 126586280

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid?
The IUPAC name of 2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid (CID 126586248) is 2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid.
What is the SMILES notation for 2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid?
The canonical SMILES for 2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid is Cc1cccc(CNc2ncc(-c3cc(OC4CCNC4=O)c(Cl)c(C(=O)O)c3)cn2)c1.
What is the InChIKey of 2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid?
The InChIKey is SFVXKVLUIJIDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-13-3-2-4-14(7-13)10-26-23-27-11-16(12-28-23)15-8-17(22(30)31)20(24)19(9-15)32-18-5-6-25-21(18)29/h2-4,7-9,11-12,18H,5-6,10H2,1H3,(H,25,29)(H,30,31)(H,26,27,28).
What are the key properties of 2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid?
2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid has a molecular weight of 452.90 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid is sourced from PubChem (CID 126586248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).