4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid

C10H15N3O3 — CID 137277397

IUPAC4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid
SMILESCc1cc(=O)[nH]c(CNCCCC(=O)O)n1
InChIInChI=1S/C10H15N3O3/c1-7-5-9(14)13-8(12-7)6-11-4-2-3-10(15)16/h5,11H,2-4,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyQKLFFLOPCSTIBL-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.03
Rot. Bonds6

About 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid

4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid (PubChem CID 137277397) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid
PubChem CID137277397
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid
SMILESCc1cc(=O)[nH]c(CNCCCC(=O)O)n1
InChIInChI=1S/C10H15N3O3/c1-7-5-9(14)13-8(12-7)6-11-4-2-3-10(15)16/h5,11H,2-4,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyQKLFFLOPCSTIBL-UHFFFAOYSA-N
XLogP0.03
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.03
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid (CID 137277397) is 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid is Cc1cc(=O)[nH]c(CNCCCC(=O)O)n1.
What is the InChIKey of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid?
The InChIKey is QKLFFLOPCSTIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7-5-9(14)13-8(12-7)6-11-4-2-3-10(15)16/h5,11H,2-4,6H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid?
4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 137277397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).