4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C11H10ClN3OS — CID 135427712

IUPAC4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C11H10ClN3OS/c12-8-3-1-2-7(4-8)6-17-11-14-9(13)5-10(16)15-11/h1-5H,6H2,(H3,13,14,15,16)
InChIKeyATGRTSBOPIQKIQ-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.30
Rot. Bonds3

About 4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135427712) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135427712
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C11H10ClN3OS/c12-8-3-1-2-7(4-8)6-17-11-14-9(13)5-10(16)15-11/h1-5H,6H2,(H3,13,14,15,16)
InChIKeyATGRTSBOPIQKIQ-UHFFFAOYSA-N
XLogP2.30
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135427712) is 4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1.
What is the InChIKey of 4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is ATGRTSBOPIQKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c12-8-3-1-2-7(4-8)6-17-11-14-9(13)5-10(16)15-11/h1-5H,6H2,(H3,13,14,15,16).
What are the key properties of 4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 267.74 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-chlorophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135427712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).