4,5-diamino-1H-pyrimidin-6-one

C4H6N4O — CID 135436550

IUPAC4,5-diamino-1H-pyrimidin-6-one
SMILESNc1nc[nH]c(=O)c1N
InChIInChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)
InChIKeyPWRHKLKFADDKHS-UHFFFAOYSA-N
MW126.12 g/mol
LogP-1.07
Rot. Bonds

About 4,5-diamino-1H-pyrimidin-6-one

4,5-diamino-1H-pyrimidin-6-one (PubChem CID 135436550) has the molecular formula C4H6N4O and a molecular weight of 126.12 g/mol. Its IUPAC name is 4,5-diamino-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-1H-pyrimidin-6-one
PubChem CID135436550
Molecular FormulaC4H6N4O
Molecular Weight126.12 g/mol
Exact Mass126.05
IUPAC Name4,5-diamino-1H-pyrimidin-6-one
SMILESNc1nc[nH]c(=O)c1N
InChIInChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)
InChIKeyPWRHKLKFADDKHS-UHFFFAOYSA-N
XLogP-1.07
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.12
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-1H-pyrimidin-6-one (CID 135436550) is 4,5-diamino-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-1H-pyrimidin-6-one is Nc1nc[nH]c(=O)c1N.
What is the InChIKey of 4,5-diamino-1H-pyrimidin-6-one?
The InChIKey is PWRHKLKFADDKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9).
What are the key properties of 4,5-diamino-1H-pyrimidin-6-one?
4,5-diamino-1H-pyrimidin-6-one has a molecular weight of 126.12 g/mol, XLogP of -1.07, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-1H-pyrimidin-6-one is sourced from PubChem (CID 135436550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).