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

C16H22N6OS — CID 56909653

IUPAC4-N-(oxolan-2-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCC3CCCO3)n1)CCN(c1nccs1)CC2
InChIInChI=1S/C16H22N6OS/c17-15-20-13-4-7-22(16-18-5-9-24-16)6-3-12(13)14(21-15)19-10-11-2-1-8-23-11/h5,9,11H,1-4,6-8,10H2,(H3,17,19,20,21)
InChIKeyYYJIFELZKUYUIR-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.71
Rot. Bonds4

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

4-N-(oxolan-2-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56909653) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-N-(oxolan-2-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-(oxolan-2-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56909653
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name4-N-(oxolan-2-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCC3CCCO3)n1)CCN(c1nccs1)CC2
InChIInChI=1S/C16H22N6OS/c17-15-20-13-4-7-22(16-18-5-9-24-16)6-3-12(13)14(21-15)19-10-11-2-1-8-23-11/h5,9,11H,1-4,6-8,10H2,(H3,17,19,20,21)
InChIKeyYYJIFELZKUYUIR-UHFFFAOYSA-N
XLogP1.71
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-(oxolan-2-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-(oxolan-2-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-(oxolan-2-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 56909653) is 4-N-(oxolan-2-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-(oxolan-2-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-(oxolan-2-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NCC3CCCO3)n1)CCN(c1nccs1)CC2.
What is the InChIKey of 4-N-(oxolan-2-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is YYJIFELZKUYUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c17-15-20-13-4-7-22(16-18-5-9-24-16)6-3-12(13)14(21-15)19-10-11-2-1-8-23-11/h5,9,11H,1-4,6-8,10H2,(H3,17,19,20,21).
What are the key properties of 4-N-(oxolan-2-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
4-N-(oxolan-2-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 346.46 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(oxolan-2-ylmethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56909653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).