2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one

C11H14N5O+ — CID 136670572

IUPAC2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one
SMILESCN(C)c1cc[n+](-c2cc(=O)[nH]c(N)n2)cc1
InChIInChI=1S/C11H13N5O/c1-15(2)8-3-5-16(6-4-8)9-7-10(17)14-11(12)13-9/h3-7H,1-2H3,(H2-,12,13,14,17)/p+1
InChIKeyQRSVNWWKGQSGDF-UHFFFAOYSA-O
MW232.27 g/mol
LogP-0.31
Rot. Bonds2

About 2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one

2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one (PubChem CID 136670572) has the molecular formula C11H14N5O+ and a molecular weight of 232.27 g/mol. Its IUPAC name is 2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one
PubChem CID136670572
Molecular FormulaC11H14N5O+
Molecular Weight232.27 g/mol
Exact Mass232.12
IUPAC Name2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one
SMILESCN(C)c1cc[n+](-c2cc(=O)[nH]c(N)n2)cc1
InChIInChI=1S/C11H13N5O/c1-15(2)8-3-5-16(6-4-8)9-7-10(17)14-11(12)13-9/h3-7H,1-2H3,(H2-,12,13,14,17)/p+1
InChIKeyQRSVNWWKGQSGDF-UHFFFAOYSA-O
XLogP-0.31
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one (CID 136670572) is 2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one is CN(C)c1cc[n+](-c2cc(=O)[nH]c(N)n2)cc1.
What is the InChIKey of 2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one?
The InChIKey is QRSVNWWKGQSGDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N5O/c1-15(2)8-3-5-16(6-4-8)9-7-10(17)14-11(12)13-9/h3-7H,1-2H3,(H2-,12,13,14,17)/p+1.
What are the key properties of 2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one?
2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one has a molecular weight of 232.27 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(dimethylamino)pyridin-1-ium-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136670572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).