N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H20N6S — CID 56905752

IUPACN-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1nccs1)c1nc(-c2ccccn2)nc2c1CCNCC2
InChIInChI=1S/C18H20N6S/c1-24(12-16-21-10-11-25-16)18-13-5-8-19-9-6-14(13)22-17(23-18)15-4-2-3-7-20-15/h2-4,7,10-11,19H,5-6,8-9,12H2,1H3
InChIKeyIZJHOCDYSUHJPO-UHFFFAOYSA-N
MW352.47 g/mol
LogP2.32
Rot. Bonds4

About N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56905752) has the molecular formula C18H20N6S and a molecular weight of 352.47 g/mol. Its IUPAC name is N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56905752
Molecular FormulaC18H20N6S
Molecular Weight352.47 g/mol
Exact Mass352.15
IUPAC NameN-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1nccs1)c1nc(-c2ccccn2)nc2c1CCNCC2
InChIInChI=1S/C18H20N6S/c1-24(12-16-21-10-11-25-16)18-13-5-8-19-9-6-14(13)22-17(23-18)15-4-2-3-7-20-15/h2-4,7,10-11,19H,5-6,8-9,12H2,1H3
InChIKeyIZJHOCDYSUHJPO-UHFFFAOYSA-N
XLogP2.32
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-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-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56905752) is N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CN(Cc1nccs1)c1nc(-c2ccccn2)nc2c1CCNCC2.
What is the InChIKey of N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is IZJHOCDYSUHJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S/c1-24(12-16-21-10-11-25-16)18-13-5-8-19-9-6-14(13)22-17(23-18)15-4-2-3-7-20-15/h2-4,7,10-11,19H,5-6,8-9,12H2,1H3.
What are the key properties of N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 352.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56905752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).