3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid

C22H21ClN4O3 — CID 126586126

IUPAC3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid
SMILESCc1cccc(CNc2ncc(-c3cc(OC4CNC4)c(Cl)c(C(=O)O)c3)cn2)c1
InChIInChI=1S/C22H21ClN4O3/c1-13-3-2-4-14(5-13)8-25-22-26-9-16(10-27-22)15-6-18(21(28)29)20(23)19(7-15)30-17-11-24-12-17/h2-7,9-10,17,24H,8,11-12H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyNUAIAUSANZYWKX-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.77
Rot. Bonds7

About 3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid

3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid (PubChem CID 126586126) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid
PubChem CID126586126
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid
SMILESCc1cccc(CNc2ncc(-c3cc(OC4CNC4)c(Cl)c(C(=O)O)c3)cn2)c1
InChIInChI=1S/C22H21ClN4O3/c1-13-3-2-4-14(5-13)8-25-22-26-9-16(10-27-22)15-6-18(21(28)29)20(23)19(7-15)30-17-11-24-12-17/h2-7,9-10,17,24H,8,11-12H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyNUAIAUSANZYWKX-UHFFFAOYSA-N
XLogP3.77
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid
CID 126586248
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
2-[(4-fluorophenyl)methylamino]-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109255808
2-[3-(dimethylcarbamoyl)-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
CID 126586233
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
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
methyl 4-[[2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenoxy]methyl]cyclohexane-1-carboxylate
CID 126586113
6-methyl-2-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid
CID 25109943
1-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(3-methylphenyl)methyl]urea
CID 144599326

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid (CID 126586126) is 3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid is Cc1cccc(CNc2ncc(-c3cc(OC4CNC4)c(Cl)c(C(=O)O)c3)cn2)c1.
What is the InChIKey of 3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid?
The InChIKey is NUAIAUSANZYWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-13-3-2-4-14(5-13)8-25-22-26-9-16(10-27-22)15-6-18(21(28)29)20(23)19(7-15)30-17-11-24-12-17/h2-7,9-10,17,24H,8,11-12H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid?
3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid has a molecular weight of 424.89 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 126586126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).