4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one

C10H13ClN4OS — CID 80546802

IUPAC4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one
SMILESCSc1nc(Cl)cc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C10H13ClN4OS/c1-17-10-13-7(11)5-8(14-10)15-4-2-3-12-9(16)6-15/h5H,2-4,6H2,1H3,(H,12,16)
InChIKeyQDHSDTRTMSMXJG-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.18
Rot. Bonds2

About 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one

4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one (PubChem CID 80546802) has the molecular formula C10H13ClN4OS and a molecular weight of 272.76 g/mol. Its IUPAC name is 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one
PubChem CID80546802
Molecular FormulaC10H13ClN4OS
Molecular Weight272.76 g/mol
Exact Mass272.05
IUPAC Name4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one
SMILESCSc1nc(Cl)cc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C10H13ClN4OS/c1-17-10-13-7(11)5-8(14-10)15-4-2-3-12-9(16)6-15/h5H,2-4,6H2,1H3,(H,12,16)
InChIKeyQDHSDTRTMSMXJG-UHFFFAOYSA-N
XLogP1.18
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one (CID 80546802) is 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one is CSc1nc(Cl)cc(N2CCCNC(=O)C2)n1.
What is the InChIKey of 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one?
The InChIKey is QDHSDTRTMSMXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4OS/c1-17-10-13-7(11)5-8(14-10)15-4-2-3-12-9(16)6-15/h5H,2-4,6H2,1H3,(H,12,16).
What are the key properties of 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one?
4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one has a molecular weight of 272.76 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 80546802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).