2,4-diamino-6-hydroxypyrimidine hydrate

Name: 2,4-diamino-6-hydroxypyrimidine hydrate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₄H₈N₄O₂ — CID 135898821

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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-6-hydroxypyrimidine hydrate

2,4-diamino-6-hydroxypyrimidine 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 Name	2,4-diamino-6-hydroxypyrimidine hydrate
PubChem CID	135898821
Molecular Formula	C₄H₈N₄O₂
Molecular Weight	144.13 g/mol
Exact Mass	144.06
IUPAC Name	2,4-diamino-1H-pyrimidin-6-one;hydrate
SMILES	Nc1cc(=O)[nH]c(N)n1.O
InChI	InChI=1S/C4H6N4O.H2O/c5-2-1-3(9)8-4(6)7-2;/h1H,(H5,5,6,7,8,9);1H2
InChIKey	FGLKDSMCITXHSK-UHFFFAOYSA-N
XLogP	-1.89
TPSA	129.29 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds
Heavy Atoms	10
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	144.13
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-hydroxypyrimidine hydrate?

The IUPAC name of 2,4-diamino-6-hydroxypyrimidine hydrate (CID 135898821) is 2,4-diamino-1H-pyrimidin-6-one;hydrate.

What is the SMILES notation for 2,4-diamino-6-hydroxypyrimidine hydrate?

The canonical SMILES for 2,4-diamino-6-hydroxypyrimidine hydrate is Nc1cc(=O)[nH]c(N)n1.O.

What is the InChIKey of 2,4-diamino-6-hydroxypyrimidine 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-6-hydroxypyrimidine hydrate?

2,4-diamino-6-hydroxypyrimidine 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-6-hydroxypyrimidine hydrate is sourced from PubChem (CID 135898821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 135898821 — identifiers, structure, computed properties (public domain)

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