1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one

C12H19N5OS — CID 80830734

IUPAC1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCCNc1cc(N2CCNC(=O)CC2)nc(SC)n1
InChIInChI=1S/C12H19N5OS/c1-3-13-9-8-10(16-12(15-9)19-2)17-6-4-11(18)14-5-7-17/h8H,3-7H2,1-2H3,(H,14,18)(H,13,15,16)
InChIKeySXWRCFOAWMUDKN-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.96
Rot. Bonds4

About 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one

1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 80830734) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID80830734
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one
SMILESCCNc1cc(N2CCNC(=O)CC2)nc(SC)n1
InChIInChI=1S/C12H19N5OS/c1-3-13-9-8-10(16-12(15-9)19-2)17-6-4-11(18)14-5-7-17/h8H,3-7H2,1-2H3,(H,14,18)(H,13,15,16)
InChIKeySXWRCFOAWMUDKN-UHFFFAOYSA-N
XLogP0.96
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one (CID 80830734) is 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one is CCNc1cc(N2CCNC(=O)CC2)nc(SC)n1.
What is the InChIKey of 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is SXWRCFOAWMUDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-3-13-9-8-10(16-12(15-9)19-2)17-6-4-11(18)14-5-7-17/h8H,3-7H2,1-2H3,(H,14,18)(H,13,15,16).
What are the key properties of 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one?
1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 281.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 80830734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).