2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

C18H24N4OS — CID 131691389

IUPAC2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCC(C)N(C)CC(=O)N1CCc2ncnc(-c3ccsc3)c2CC1
InChIInChI=1S/C18H24N4OS/c1-13(2)21(3)10-17(23)22-7-4-15-16(5-8-22)19-12-20-18(15)14-6-9-24-11-14/h6,9,11-13H,4-5,7-8,10H2,1-3H3
InChIKeyHGIQMDVPPQUFSH-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.47
Rot. Bonds4

About 2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 131691389) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID131691389
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCC(C)N(C)CC(=O)N1CCc2ncnc(-c3ccsc3)c2CC1
InChIInChI=1S/C18H24N4OS/c1-13(2)21(3)10-17(23)22-7-4-15-16(5-8-22)19-12-20-18(15)14-6-9-24-11-14/h6,9,11-13H,4-5,7-8,10H2,1-3H3
InChIKeyHGIQMDVPPQUFSH-UHFFFAOYSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone 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 2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 131691389) is 2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.
What is the SMILES notation for 2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is CC(C)N(C)CC(=O)N1CCc2ncnc(-c3ccsc3)c2CC1.
What is the InChIKey of 2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is HGIQMDVPPQUFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13(2)21(3)10-17(23)22-7-4-15-16(5-8-22)19-12-20-18(15)14-6-9-24-11-14/h6,9,11-13H,4-5,7-8,10H2,1-3H3.
What are the key properties of 2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 344.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 131691389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).