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

C4H8N4O2 — CID 135898821

IUPAC2,4-diamino-1H-pyrimidin-6-one;hydrate
SMILESNc1cc(=O)[nH]c(N)n1.O
InChIInChI=1S/C4H6N4O.H2O/c5-2-1-3(9)8-4(6)7-2;/h1H,(H5,5,6,7,8,9);1H2
InChIKeyFGLKDSMCITXHSK-UHFFFAOYSA-N
MW144.13 g/mol
LogP-1.89
Rot. Bonds

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

2,4-diamino-1H-pyrimidin-6-one;hydrate (PubChem CID 135898821) has the molecular formula C4H8N4O2 and a molecular weight of 144.13 g/mol. Its IUPAC name is 2,4-diamino-1H-pyrimidin-6-one;hydrate.

Molecular Properties

Compound Name2,4-diamino-1H-pyrimidin-6-one;hydrate
PubChem CID135898821
Molecular FormulaC4H8N4O2
Molecular Weight144.13 g/mol
Exact Mass144.06
IUPAC Name2,4-diamino-1H-pyrimidin-6-one;hydrate
SMILESNc1cc(=O)[nH]c(N)n1.O
InChIInChI=1S/C4H6N4O.H2O/c5-2-1-3(9)8-4(6)7-2;/h1H,(H5,5,6,7,8,9);1H2
InChIKeyFGLKDSMCITXHSK-UHFFFAOYSA-N
XLogP-1.89
TPSA129.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-1H-pyrimidin-6-one;hydrate?
The IUPAC name of 2,4-diamino-1H-pyrimidin-6-one;hydrate (CID 135898821) is 2,4-diamino-1H-pyrimidin-6-one;hydrate.
What is the SMILES notation for 2,4-diamino-1H-pyrimidin-6-one;hydrate?
The canonical SMILES for 2,4-diamino-1H-pyrimidin-6-one;hydrate is Nc1cc(=O)[nH]c(N)n1.O.
What is the InChIKey of 2,4-diamino-1H-pyrimidin-6-one;hydrate?
The InChIKey is FGLKDSMCITXHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O.H2O/c5-2-1-3(9)8-4(6)7-2;/h1H,(H5,5,6,7,8,9);1H2.
What are the key properties of 2,4-diamino-1H-pyrimidin-6-one;hydrate?
2,4-diamino-1H-pyrimidin-6-one;hydrate has a molecular weight of 144.13 g/mol, XLogP of -1.89, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1H-pyrimidin-6-one;hydrate is sourced from PubChem (CID 135898821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).