2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid

C15H17N3O3 — CID 115974108

IUPAC2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid
SMILESCCCOc1ccnc(Nc2ccc(C)c(C(=O)O)c2)n1
InChIInChI=1S/C15H17N3O3/c1-3-8-21-13-6-7-16-15(18-13)17-11-5-4-10(2)12(9-11)14(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyKXKLHVRICQRUCN-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.02
Rot. Bonds6

About 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid

2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid (PubChem CID 115974108) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid
PubChem CID115974108
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid
SMILESCCCOc1ccnc(Nc2ccc(C)c(C(=O)O)c2)n1
InChIInChI=1S/C15H17N3O3/c1-3-8-21-13-6-7-16-15(18-13)17-11-5-4-10(2)12(9-11)14(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyKXKLHVRICQRUCN-UHFFFAOYSA-N
XLogP3.02
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid (CID 115974108) is 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid is CCCOc1ccnc(Nc2ccc(C)c(C(=O)O)c2)n1.
What is the InChIKey of 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid?
The InChIKey is KXKLHVRICQRUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-8-21-13-6-7-16-15(18-13)17-11-5-4-10(2)12(9-11)14(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid?
2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 115974108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).