2,4-diamino-1H-pyrimidin-6-one

C8H12N8O2 — CID 159483057

IUPAC2,4-diamino-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(N)n1.Nc1cc(=O)[nH]c(N)n1
InChIInChI=1S/2C4H6N4O/c2*5-2-1-3(9)8-4(6)7-2/h2*1H,(H5,5,6,7,8,9)
InChIKeyLXFXKUCEDAQHMY-UHFFFAOYSA-N
MW252.24 g/mol
LogP-2.13
Rot. Bonds

About 2,4-diamino-1H-pyrimidin-6-one

2,4-diamino-1H-pyrimidin-6-one (PubChem CID 159483057) has the molecular formula C8H12N8O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2,4-diamino-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-1H-pyrimidin-6-one
PubChem CID159483057
Molecular FormulaC8H12N8O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name2,4-diamino-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(N)n1.Nc1cc(=O)[nH]c(N)n1
InChIInChI=1S/2C4H6N4O/c2*5-2-1-3(9)8-4(6)7-2/h2*1H,(H5,5,6,7,8,9)
InChIKeyLXFXKUCEDAQHMY-UHFFFAOYSA-N
XLogP-2.13
TPSA195.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.24
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-1H-pyrimidin-6-one (CID 159483057) is 2,4-diamino-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(N)n1.Nc1cc(=O)[nH]c(N)n1.
What is the InChIKey of 2,4-diamino-1H-pyrimidin-6-one?
The InChIKey is LXFXKUCEDAQHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6N4O/c2*5-2-1-3(9)8-4(6)7-2/h2*1H,(H5,5,6,7,8,9).
What are the key properties of 2,4-diamino-1H-pyrimidin-6-one?
2,4-diamino-1H-pyrimidin-6-one has a molecular weight of 252.24 g/mol, XLogP of -2.13, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1H-pyrimidin-6-one is sourced from PubChem (CID 159483057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).