3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid

C18H16N4O3 — CID 59198021

IUPAC3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
SMILESCOc1cncc(-c2ccnc(Nc3cc(C(=O)O)ccc3C)n2)c1
InChIInChI=1S/C18H16N4O3/c1-11-3-4-12(17(23)24)8-16(11)22-18-20-6-5-15(21-18)13-7-14(25-2)10-19-9-13/h3-10H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyVPJUWDZQDYVUEP-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.30
Rot. Bonds5

About 3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid

3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid (PubChem CID 59198021) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
PubChem CID59198021
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
SMILESCOc1cncc(-c2ccnc(Nc3cc(C(=O)O)ccc3C)n2)c1
InChIInChI=1S/C18H16N4O3/c1-11-3-4-12(17(23)24)8-16(11)22-18-20-6-5-15(21-18)13-7-14(25-2)10-19-9-13/h3-10H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyVPJUWDZQDYVUEP-UHFFFAOYSA-N
XLogP3.30
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170
4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid
CID 69020290
1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 59198137
N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 59198017
1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea
CID 59198114
1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 59198143
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668
3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 59487106
N-benzhydryl-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214313
4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid
CID 155490871
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214457
N-(2-ethoxyethyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214311

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid (CID 59198021) is 3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid is COc1cncc(-c2ccnc(Nc3cc(C(=O)O)ccc3C)n2)c1.
What is the InChIKey of 3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid?
The InChIKey is VPJUWDZQDYVUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11-3-4-12(17(23)24)8-16(11)22-18-20-6-5-15(21-18)13-7-14(25-2)10-19-9-13/h3-10H,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid?
3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 59198021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).