N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H20N4S — CID 46989293

IUPACN-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCc3cc4ccccc4s3)n1)CCNCC2
InChIInChI=1S/C18H20N4S/c1-12-21-16-7-9-19-8-6-15(16)18(22-12)20-11-14-10-13-4-2-3-5-17(13)23-14/h2-5,10,19H,6-9,11H2,1H3,(H,20,21,22)
InChIKeyQYMALHBNRNASOX-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.30
Rot. Bonds3

About N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 46989293) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID46989293
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC NameN-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCc3cc4ccccc4s3)n1)CCNCC2
InChIInChI=1S/C18H20N4S/c1-12-21-16-7-9-19-8-6-15(16)18(22-12)20-11-14-10-13-4-2-3-5-17(13)23-14/h2-5,10,19H,6-9,11H2,1H3,(H,20,21,22)
InChIKeyQYMALHBNRNASOX-UHFFFAOYSA-N
XLogP3.30
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine 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 N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 46989293) is N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCc3cc4ccccc4s3)n1)CCNCC2.
What is the InChIKey of N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is QYMALHBNRNASOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-12-21-16-7-9-19-8-6-15(16)18(22-12)20-11-14-10-13-4-2-3-5-17(13)23-14/h2-5,10,19H,6-9,11H2,1H3,(H,20,21,22).
What are the key properties of N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 324.45 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 46989293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).