2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one

C10H9ClN4OS — CID 134869673

IUPAC2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1ncc(Sc2ccc(Cl)cc2N)c(=O)[nH]1
InChIInChI=1S/C10H9ClN4OS/c11-5-1-2-7(6(12)3-5)17-8-4-14-10(13)15-9(8)16/h1-4H,12H2,(H3,13,14,15,16)
InChIKeyQVRMVWAKJRDWPG-UHFFFAOYSA-N
MW268.73 g/mol
LogP1.74
Rot. Bonds2

About 2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one

2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 134869673) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is 2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID134869673
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1ncc(Sc2ccc(Cl)cc2N)c(=O)[nH]1
InChIInChI=1S/C10H9ClN4OS/c11-5-1-2-7(6(12)3-5)17-8-4-14-10(13)15-9(8)16/h1-4H,12H2,(H3,13,14,15,16)
InChIKeyQVRMVWAKJRDWPG-UHFFFAOYSA-N
XLogP1.74
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one (CID 134869673) is 2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one is Nc1ncc(Sc2ccc(Cl)cc2N)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is QVRMVWAKJRDWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c11-5-1-2-7(6(12)3-5)17-8-4-14-10(13)15-9(8)16/h1-4H,12H2,(H3,13,14,15,16).
What are the key properties of 2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 268.73 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-amino-4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 134869673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).