2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid

C14H14ClN3O2 — CID 82169167

IUPAC2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
SMILESCCCNc1nc(-c2ccc(Cl)cc2)ncc1C(=O)O
InChIInChI=1S/C14H14ClN3O2/c1-2-7-16-13-11(14(19)20)8-17-12(18-13)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyWMRXNOBCEYDOEJ-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.32
Rot. Bonds5

About 2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid

2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid (PubChem CID 82169167) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
PubChem CID82169167
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
SMILESCCCNc1nc(-c2ccc(Cl)cc2)ncc1C(=O)O
InChIInChI=1S/C14H14ClN3O2/c1-2-7-16-13-11(14(19)20)8-17-12(18-13)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyWMRXNOBCEYDOEJ-UHFFFAOYSA-N
XLogP3.32
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
CID 82169174
2-(4-chlorophenyl)-5-iodo-N-propylpyrimidin-4-amine
CID 66302314
4-(ethylamino)-2-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 82169097
2-(2-fluorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
CID 82169164
2-(4-chlorophenyl)-4-(dimethylamino)pyrimidine-5-carboxylic acid
CID 82169246
4-(benzylamino)-2-phenylpyrimidine-5-carboxylic acid
CID 20562052
2-(4-ethoxyphenyl)-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 53215012
5-iodo-2-phenyl-N-propylpyrimidin-4-amine
CID 66303336
methyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate
CID 82169038
5-bromo-2-(4-chlorophenyl)-N,6-dipropylpyrimidin-4-amine
CID 66305370
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
6-chloro-4-(propylamino)pyridine-3-carboxylic acid
CID 115028932

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid (CID 82169167) is 2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid is CCCNc1nc(-c2ccc(Cl)cc2)ncc1C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid?
The InChIKey is WMRXNOBCEYDOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-2-7-16-13-11(14(19)20)8-17-12(18-13)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid?
2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid has a molecular weight of 291.74 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82169167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).