2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one

C5H9N4O+ — CID 134891807

IUPAC2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one
SMILESC[n+]1c(N)cc(=O)[nH]c1N
InChIInChI=1S/C5H8N4O/c1-9-3(6)2-4(10)8-5(9)7/h2H,1H3,(H4,6,7,8,10)/p+1
InChIKeyQFFYIVHTPKYFPQ-UHFFFAOYSA-O
MW141.15 g/mol
LogP-1.64
Rot. Bonds

About 2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one

2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one (PubChem CID 134891807) has the molecular formula C5H9N4O+ and a molecular weight of 141.15 g/mol. Its IUPAC name is 2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one
PubChem CID134891807
Molecular FormulaC5H9N4O+
Molecular Weight141.15 g/mol
Exact Mass141.08
IUPAC Name2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one
SMILESC[n+]1c(N)cc(=O)[nH]c1N
InChIInChI=1S/C5H8N4O/c1-9-3(6)2-4(10)8-5(9)7/h2H,1H3,(H4,6,7,8,10)/p+1
InChIKeyQFFYIVHTPKYFPQ-UHFFFAOYSA-O
XLogP-1.64
TPSA88.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one (CID 134891807) is 2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one is C[n+]1c(N)cc(=O)[nH]c1N.
What is the InChIKey of 2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one?
The InChIKey is QFFYIVHTPKYFPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N4O/c1-9-3(6)2-4(10)8-5(9)7/h2H,1H3,(H4,6,7,8,10)/p+1.
What are the key properties of 2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one?
2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one has a molecular weight of 141.15 g/mol, XLogP of -1.64, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-3-methyl-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 134891807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).