4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one

C12H13N5O — CID 143249000

IUPAC4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one
SMILESCc1ncnc(N)c1/C=N/Cc1cc[nH]c(=O)c1
InChIInChI=1S/C12H13N5O/c1-8-10(12(13)17-7-16-8)6-14-5-9-2-3-15-11(18)4-9/h2-4,6-7H,5H2,1H3,(H,15,18)(H2,13,16,17)/b14-6+
InChIKeyZXCJMZYXRQGLAE-MKMNVTDBSA-N
MW243.27 g/mol
LogP0.67
Rot. Bonds3

About 4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one

4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one (PubChem CID 143249000) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one
PubChem CID143249000
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one
SMILESCc1ncnc(N)c1/C=N/Cc1cc[nH]c(=O)c1
InChIInChI=1S/C12H13N5O/c1-8-10(12(13)17-7-16-8)6-14-5-9-2-3-15-11(18)4-9/h2-4,6-7H,5H2,1H3,(H,15,18)(H2,13,16,17)/b14-6+
InChIKeyZXCJMZYXRQGLAE-MKMNVTDBSA-N
XLogP0.67
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one?
The IUPAC name of 4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one (CID 143249000) is 4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one is Cc1ncnc(N)c1/C=N/Cc1cc[nH]c(=O)c1.
What is the InChIKey of 4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one?
The InChIKey is ZXCJMZYXRQGLAE-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H13N5O/c1-8-10(12(13)17-7-16-8)6-14-5-9-2-3-15-11(18)4-9/h2-4,6-7H,5H2,1H3,(H,15,18)(H2,13,16,17)/b14-6+.
What are the key properties of 4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one?
4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one has a molecular weight of 243.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-amino-6-methylpyrimidin-5-yl)methylideneamino]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 143249000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).