2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid

C20H18ClN3O4 — CID 95926400

IUPAC2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid
SMILESCOc1ccc(Nc2nc(OCC(=O)O)cc(-c3ccc(C)cc3)n2)cc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-12-3-5-13(6-4-12)16-10-18(28-11-19(25)26)24-20(23-16)22-14-7-8-17(27-2)15(21)9-14/h3-10H,11H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyMJUGYQQCKIHOAN-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.32
Rot. Bonds7

About 2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid

2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid (PubChem CID 95926400) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid
PubChem CID95926400
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid
SMILESCOc1ccc(Nc2nc(OCC(=O)O)cc(-c3ccc(C)cc3)n2)cc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-12-3-5-13(6-4-12)16-10-18(28-11-19(25)26)24-20(23-16)22-14-7-8-17(27-2)15(21)9-14/h3-10H,11H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyMJUGYQQCKIHOAN-UHFFFAOYSA-N
XLogP4.32
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-4,6-dimethylpyrimidin-2-amine
CID 734476
2-(3-chloro-4-methoxyanilino)-N-(3,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335958
N-(3-chloro-4-methoxyphenyl)-4-(4-methylanilino)pyridine-2-carboxamide
CID 109219289
4-N-(3-chloro-4-methoxyphenyl)-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932590
N-[6-(3-chloro-4-methoxyanilino)pyridazin-3-yl]-2-(4-methylphenyl)acetamide
CID 113047933
6-(3-chloro-4-methoxyanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109356291
4-(3-chloro-4-methoxyanilino)-N-[(4-methylphenyl)methyl]pyridine-2-carboxamide
CID 109210465
4-(3-chloro-4-methoxyanilino)-N-(2-methoxy-5-methylphenyl)pyridine-2-carboxamide
CID 109221381
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112904304
N-(3-chloro-4-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)acetamide
CID 7695455
4-N-(3-chloro-4-methoxyphenyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 58626180
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide
CID 7747874

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid (CID 95926400) is 2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid is COc1ccc(Nc2nc(OCC(=O)O)cc(-c3ccc(C)cc3)n2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid?
The InChIKey is MJUGYQQCKIHOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-12-3-5-13(6-4-12)16-10-18(28-11-19(25)26)24-20(23-16)22-14-7-8-17(27-2)15(21)9-14/h3-10H,11H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid?
2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid has a molecular weight of 399.83 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid is sourced from PubChem (CID 95926400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).