4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C16H19N7OS — CID 70731435

IUPAC4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(Cc1ccon1)c1nc(N)nc2c1CCN(c1nccs1)CC2
InChIInChI=1S/C16H19N7OS/c1-22(10-11-4-8-24-21-11)14-12-2-6-23(16-18-5-9-25-16)7-3-13(12)19-15(17)20-14/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,17,19,20)
InChIKeyFUHDTAAZJBKGAN-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.74
Rot. Bonds4

About 4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 70731435) has the molecular formula C16H19N7OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID70731435
Molecular FormulaC16H19N7OS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(Cc1ccon1)c1nc(N)nc2c1CCN(c1nccs1)CC2
InChIInChI=1S/C16H19N7OS/c1-22(10-11-4-8-24-21-11)14-12-2-6-23(16-18-5-9-25-16)7-3-13(12)19-15(17)20-14/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,17,19,20)
InChIKeyFUHDTAAZJBKGAN-UHFFFAOYSA-N
XLogP1.74
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine 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 4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 70731435) is 4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CN(Cc1ccon1)c1nc(N)nc2c1CCN(c1nccs1)CC2.
What is the InChIKey of 4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is FUHDTAAZJBKGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7OS/c1-22(10-11-4-8-24-21-11)14-12-2-6-23(16-18-5-9-25-16)7-3-13(12)19-15(17)20-14/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,17,19,20).
What are the key properties of 4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 357.44 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 70731435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).