2-amino-4-chloro-1H-pyrimidin-6-one;hydrate

C4H6ClN3O2 — CID 135445674

IUPAC2-amino-4-chloro-1H-pyrimidin-6-one;hydrate
SMILESNc1nc(Cl)cc(=O)[nH]1.O
InChIInChI=1S/C4H4ClN3O.H2O/c5-2-1-3(9)8-4(6)7-2;/h1H,(H3,6,7,8,9);1H2
InChIKeyKBQIJULVUFJCMD-UHFFFAOYSA-N
MW163.56 g/mol
LogP-0.82
Rot. Bonds

About 2-amino-4-chloro-1H-pyrimidin-6-one;hydrate

2-amino-4-chloro-1H-pyrimidin-6-one;hydrate (PubChem CID 135445674) has the molecular formula C4H6ClN3O2 and a molecular weight of 163.56 g/mol. Its IUPAC name is 2-amino-4-chloro-1H-pyrimidin-6-one;hydrate.

Molecular Properties

Compound Name2-amino-4-chloro-1H-pyrimidin-6-one;hydrate
PubChem CID135445674
Molecular FormulaC4H6ClN3O2
Molecular Weight163.56 g/mol
Exact Mass163.01
IUPAC Name2-amino-4-chloro-1H-pyrimidin-6-one;hydrate
SMILESNc1nc(Cl)cc(=O)[nH]1.O
InChIInChI=1S/C4H4ClN3O.H2O/c5-2-1-3(9)8-4(6)7-2;/h1H,(H3,6,7,8,9);1H2
InChIKeyKBQIJULVUFJCMD-UHFFFAOYSA-N
XLogP-0.82
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.56
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-1H-pyrimidin-6-one;hydrate?
The IUPAC name of 2-amino-4-chloro-1H-pyrimidin-6-one;hydrate (CID 135445674) is 2-amino-4-chloro-1H-pyrimidin-6-one;hydrate.
What is the SMILES notation for 2-amino-4-chloro-1H-pyrimidin-6-one;hydrate?
The canonical SMILES for 2-amino-4-chloro-1H-pyrimidin-6-one;hydrate is Nc1nc(Cl)cc(=O)[nH]1.O.
What is the InChIKey of 2-amino-4-chloro-1H-pyrimidin-6-one;hydrate?
The InChIKey is KBQIJULVUFJCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN3O.H2O/c5-2-1-3(9)8-4(6)7-2;/h1H,(H3,6,7,8,9);1H2.
What are the key properties of 2-amino-4-chloro-1H-pyrimidin-6-one;hydrate?
2-amino-4-chloro-1H-pyrimidin-6-one;hydrate has a molecular weight of 163.56 g/mol, XLogP of -0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-1H-pyrimidin-6-one;hydrate is sourced from PubChem (CID 135445674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).