5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid

C14H15N3O3S — CID 135968120

IUPAC5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
SMILESCCCc1cc(=O)[nH]c(Sc2ccc(N)cc2C(=O)O)n1
InChIInChI=1S/C14H15N3O3S/c1-2-3-9-7-12(18)17-14(16-9)21-11-5-4-8(15)6-10(11)13(19)20/h4-7H,2-3,15H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyHJHIXSHQPWVADR-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.15
Rot. Bonds5

About 5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid

5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid (PubChem CID 135968120) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
PubChem CID135968120
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
SMILESCCCc1cc(=O)[nH]c(Sc2ccc(N)cc2C(=O)O)n1
InChIInChI=1S/C14H15N3O3S/c1-2-3-9-7-12(18)17-14(16-9)21-11-5-4-8(15)6-10(11)13(19)20/h4-7H,2-3,15H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyHJHIXSHQPWVADR-UHFFFAOYSA-N
XLogP2.15
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 135970719
3-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136739901
3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886229
5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 137013138
2-amino-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 135970675
3-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 136985211
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135882385
(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136886237
2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136691224
4-amino-N-ethyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 135987401

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid (CID 135968120) is 5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid is CCCc1cc(=O)[nH]c(Sc2ccc(N)cc2C(=O)O)n1.
What is the InChIKey of 5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
The InChIKey is HJHIXSHQPWVADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-2-3-9-7-12(18)17-14(16-9)21-11-5-4-8(15)6-10(11)13(19)20/h4-7H,2-3,15H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 135968120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).