4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid

C15H16ClN3O4 — CID 58539092

IUPAC4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid
SMILESCCCOc1nc(Nc2ccc(C(=O)O)cc2OC)ncc1Cl
InChIInChI=1S/C15H16ClN3O4/c1-3-6-23-13-10(16)8-17-15(19-13)18-11-5-4-9(14(20)21)7-12(11)22-2/h4-5,7-8H,3,6H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyLESLCZWHDDMSSE-UHFFFAOYSA-N
MW337.76 g/mol
LogP3.37
Rot. Bonds7

About 4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid

4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid (PubChem CID 58539092) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid
PubChem CID58539092
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid
SMILESCCCOc1nc(Nc2ccc(C(=O)O)cc2OC)ncc1Cl
InChIInChI=1S/C15H16ClN3O4/c1-3-6-23-13-10(16)8-17-15(19-13)18-11-5-4-9(14(20)21)7-12(11)22-2/h4-5,7-8H,3,6H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyLESLCZWHDDMSSE-UHFFFAOYSA-N
XLogP3.37
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid
CID 58539060
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone
CID 162486508
[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-(2-fluoroethoxy)phenyl]-morpholin-4-ylmethanone
CID 71582693
2-[4-[[5-chloro-4-(2-methoxyethoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359213
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 58539139
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
[4-[(5-cyclopropyl-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539186
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(1-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 89499622
4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659
4-[[(7R)-8-cyclopentyl-5,7-diethyl-6,7-dihydropteridin-2-yl]amino]-3-methoxybenzoic acid
CID 58009762
4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 143660516

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid (CID 58539092) is 4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid is CCCOc1nc(Nc2ccc(C(=O)O)cc2OC)ncc1Cl.
What is the InChIKey of 4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid?
The InChIKey is LESLCZWHDDMSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-3-6-23-13-10(16)8-17-15(19-13)18-11-5-4-9(14(20)21)7-12(11)22-2/h4-5,7-8H,3,6H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid?
4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid has a molecular weight of 337.76 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-4-propoxypyrimidin-2-yl)amino]-3-methoxybenzoic acid is sourced from PubChem (CID 58539092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).