azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone

C18H28N4O3S — CID 109372969

IUPACazepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone
SMILESCCN(c1cc(C(=O)N2CCCCCC2)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N4O3S/c1-3-22(15-8-11-26(24,25)13-15)17-12-16(19-14(2)20-17)18(23)21-9-6-4-5-7-10-21/h12,15H,3-11,13H2,1-2H3
InChIKeyCWRCZSSJPFPWOT-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.81
Rot. Bonds4

About azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone

azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone (PubChem CID 109372969) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone
PubChem CID109372969
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Nameazepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone
SMILESCCN(c1cc(C(=O)N2CCCCCC2)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N4O3S/c1-3-22(15-8-11-26(24,25)13-15)17-12-16(19-14(2)20-17)18(23)21-9-6-4-5-7-10-21/h12,15H,3-11,13H2,1-2H3
InChIKeyCWRCZSSJPFPWOT-UHFFFAOYSA-N
XLogP1.81
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide
CID 109364851
azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone
CID 109160107
[6-(diethylamino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363663
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112869021
N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368392
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109365873
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870856
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109310076
2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60922427
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112856051
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875173

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone (CID 109372969) is azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone is CCN(c1cc(C(=O)N2CCCCCC2)nc(C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone?
The InChIKey is CWRCZSSJPFPWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-3-22(15-8-11-26(24,25)13-15)17-12-16(19-14(2)20-17)18(23)21-9-6-4-5-7-10-21/h12,15H,3-11,13H2,1-2H3.
What are the key properties of azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone?
azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone has a molecular weight of 380.51 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109372969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).