5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid

C16H19N3O3 — CID 135450708

IUPAC5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid
SMILESNc1nc(Cc2ccccc2)c(CCCCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C16H19N3O3/c17-16-18-13(10-11-6-2-1-3-7-11)12(15(22)19-16)8-4-5-9-14(20)21/h1-3,6-7H,4-5,8-10H2,(H,20,21)(H3,17,18,19,22)
InChIKeyJMTZBSMJOAPKJJ-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.74
Rot. Bonds7

About 5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid

5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid (PubChem CID 135450708) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid.

Molecular Properties

Compound Name5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid
PubChem CID135450708
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid
SMILESNc1nc(Cc2ccccc2)c(CCCCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C16H19N3O3/c17-16-18-13(10-11-6-2-1-3-7-11)12(15(22)19-16)8-4-5-9-14(20)21/h1-3,6-7H,4-5,8-10H2,(H,20,21)(H3,17,18,19,22)
InChIKeyJMTZBSMJOAPKJJ-UHFFFAOYSA-N
XLogP1.74
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one
CID 135469427
2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one
CID 135459458
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid
CID 135532975
3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 135973619
bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid
CID 137190020
N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid
CID 135509581
15-phenylpentadecanoic acid
CID 2737151
2-amino-4-ethyl-5-hexyl-1H-pyrimidin-6-one
CID 136955171
4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid
CID 3382960
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
11-acridin-9-ylundecanoic acid
CID 10737446

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid?
The IUPAC name of 5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid (CID 135450708) is 5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid.
What is the SMILES notation for 5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid?
The canonical SMILES for 5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid is Nc1nc(Cc2ccccc2)c(CCCCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid?
The InChIKey is JMTZBSMJOAPKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c17-16-18-13(10-11-6-2-1-3-7-11)12(15(22)19-16)8-4-5-9-14(20)21/h1-3,6-7H,4-5,8-10H2,(H,20,21)(H3,17,18,19,22).
What are the key properties of 5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid?
5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid has a molecular weight of 301.35 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid is sourced from PubChem (CID 135450708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).