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

C17H26N6S — CID 56882214

IUPAC2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCc1csc(CCCNc2nc(N(C)C)nc3c2CCNCC3)n1
InChIInChI=1S/C17H26N6S/c1-12-11-24-15(20-12)5-4-8-19-16-13-6-9-18-10-7-14(13)21-17(22-16)23(2)3/h11,18H,4-10H2,1-3H3,(H,19,21,22)
InChIKeyVZVMLKRCAFQCLA-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.04
Rot. Bonds6

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

2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56882214) has the molecular formula C17H26N6S and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56882214
Molecular FormulaC17H26N6S
Molecular Weight346.50 g/mol
Exact Mass346.19
IUPAC Name2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCc1csc(CCCNc2nc(N(C)C)nc3c2CCNCC3)n1
InChIInChI=1S/C17H26N6S/c1-12-11-24-15(20-12)5-4-8-19-16-13-6-9-18-10-7-14(13)21-17(22-16)23(2)3/h11,18H,4-10H2,1-3H3,(H,19,21,22)
InChIKeyVZVMLKRCAFQCLA-UHFFFAOYSA-N
XLogP2.04
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56882214) is 2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Cc1csc(CCCNc2nc(N(C)C)nc3c2CCNCC3)n1.
What is the InChIKey of 2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is VZVMLKRCAFQCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6S/c1-12-11-24-15(20-12)5-4-8-19-16-13-6-9-18-10-7-14(13)21-17(22-16)23(2)3/h11,18H,4-10H2,1-3H3,(H,19,21,22).
What are the key properties of 2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 346.50 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-4-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56882214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).