4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C16H24N6S — CID 56904387

IUPAC4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCC(C)c1nc(CN(C)c2nc(N)nc3c2CCNCC3)cs1
InChIInChI=1S/C16H24N6S/c1-10(2)15-19-11(9-23-15)8-22(3)14-12-4-6-18-7-5-13(12)20-16(17)21-14/h9-10,18H,4-8H2,1-3H3,(H2,17,20,21)
InChIKeyKEBZPTSPHYTHPW-UHFFFAOYSA-N
MW332.48 g/mol
LogP1.96
Rot. Bonds4

About 4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56904387) has the molecular formula C16H24N6S and a molecular weight of 332.48 g/mol. Its IUPAC name is 4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56904387
Molecular FormulaC16H24N6S
Molecular Weight332.48 g/mol
Exact Mass332.18
IUPAC Name4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCC(C)c1nc(CN(C)c2nc(N)nc3c2CCNCC3)cs1
InChIInChI=1S/C16H24N6S/c1-10(2)15-19-11(9-23-15)8-22(3)14-12-4-6-18-7-5-13(12)20-16(17)21-14/h9-10,18H,4-8H2,1-3H3,(H2,17,20,21)
InChIKeyKEBZPTSPHYTHPW-UHFFFAOYSA-N
XLogP1.96
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56904387) is 4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is CC(C)c1nc(CN(C)c2nc(N)nc3c2CCNCC3)cs1.
What is the InChIKey of 4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is KEBZPTSPHYTHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6S/c1-10(2)15-19-11(9-23-15)8-22(3)14-12-4-6-18-7-5-13(12)20-16(17)21-14/h9-10,18H,4-8H2,1-3H3,(H2,17,20,21).
What are the key properties of 4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 332.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56904387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).