2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate

C4H11ClN4O3 — CID 139079883

IUPAC2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate
SMILESNc1cc(=O)[nH]c(N)[nH+]1.O.O.[Cl-]
InChIInChI=1S/C4H6N4O.ClH.2H2O/c5-2-1-3(9)8-4(6)7-2;;;/h1H,(H5,5,6,7,8,9);1H;2*1H2
InChIKeyLYTJNNRMEXRQJA-UHFFFAOYSA-N
MW198.61 g/mol
LogP-6.29
Rot. Bonds

About 2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate

2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate (PubChem CID 139079883) has the molecular formula C4H11ClN4O3 and a molecular weight of 198.61 g/mol. Its IUPAC name is 2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate.

Molecular Properties

Compound Name2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate
PubChem CID139079883
Molecular FormulaC4H11ClN4O3
Molecular Weight198.61 g/mol
Exact Mass198.05
IUPAC Name2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate
SMILESNc1cc(=O)[nH]c(N)[nH+]1.O.O.[Cl-]
InChIInChI=1S/C4H6N4O.ClH.2H2O/c5-2-1-3(9)8-4(6)7-2;;;/h1H,(H5,5,6,7,8,9);1H;2*1H2
InChIKeyLYTJNNRMEXRQJA-UHFFFAOYSA-N
XLogP-6.29
TPSA162.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 5-6.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Aminoisocytosine
CID 135408763
4(3H)-Pyrimidinone, 2-amino-6-hydroxy-
CID 66131
2-Amino-4-Chloro-6-Hydroxypyrimidine
CID 135403356
2-Cyanoamino-4,6-dihydroxypyrimidine
CID 246750
Cyanamide, N-(4-amino-1,6-dihydro-6-oxo-2-pyrimidinyl)-
CID 135408698
2-Amino-6-chloropyrimidin-4-ol hydrate
CID 135445674
2,6-diaminopyrimidin-4(3H)-one monohydrate
CID 135898821
4(3H)-Pyrimidinone, 2,6-diamino-, sulfate (1:?)
CID 135455591
N,N'-(6-hydroxypyrimidine-2,4-diyl)diacetamide
CID 135506785
2,6-Diaminopyrimidin-4-olsulfatehydrate
CID 136157667
(4-fluoro-6-oxo-1H-pyrimidin-2-yl)urea
CID 136734272
CID 5773240
CID 5773240

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate?
The IUPAC name of 2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate (CID 139079883) is 2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate.
What is the SMILES notation for 2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate?
The canonical SMILES for 2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate is Nc1cc(=O)[nH]c(N)[nH+]1.O.O.[Cl-].
What is the InChIKey of 2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate?
The InChIKey is LYTJNNRMEXRQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O.ClH.2H2O/c5-2-1-3(9)8-4(6)7-2;;;/h1H,(H5,5,6,7,8,9);1H;2*1H2.
What are the key properties of 2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate?
2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate has a molecular weight of 198.61 g/mol, XLogP of -6.29, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1H-pyrimidin-3-ium-6-one;chloride;dihydrate is sourced from PubChem (CID 139079883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).