2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid

C15H17N3O3 — CID 71794361

IUPAC2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid
SMILESCOCCCNc1ncc(C(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C15H17N3O3/c1-21-9-5-8-16-15-17-10-12(14(19)20)13(18-15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyKSKAUSFGXMHXBW-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.29
Rot. Bonds7

About 2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid

2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid (PubChem CID 71794361) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid
PubChem CID71794361
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid
SMILESCOCCCNc1ncc(C(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C15H17N3O3/c1-21-9-5-8-16-15-17-10-12(14(19)20)13(18-15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyKSKAUSFGXMHXBW-UHFFFAOYSA-N
XLogP2.29
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
2-[(2-Butan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 44427133
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
2-{[2-(Cyclohexylmethoxy)pyrimidin-4-yl]amino}benzoic acid
CID 23647244
2-{[2-(Cyclohexylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647248
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-[(2-butoxypyrimidin-4-yl)amino]benzoic Acid
CID 1897784
2-[(2-Propoxypyrimidin-4-yl)amino]benzoic acid
CID 23647240
2-{[2-(Pentyloxy)pyrimidin-4-yl]amino}benzoic acid
CID 23647241
2-{[2-(Butylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647246
4-(5-Heptylpyrimidin-2-yl)benzoic acid
CID 13765519
2-[(2-Chloropyrimidin-4-yl)amino]benzoic acid
CID 1933457

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid (CID 71794361) is 2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid is COCCCNc1ncc(C(=O)O)c(-c2ccccc2)n1.
What is the InChIKey of 2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid?
The InChIKey is KSKAUSFGXMHXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-21-9-5-8-16-15-17-10-12(14(19)20)13(18-15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid?
2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylamino)-4-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 71794361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).