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

C18H26N6 — CID 56899155

IUPACN-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCCn3nccc3C3CC3)n1)CCNCC2
InChIInChI=1S/C18H26N6/c1-13-22-16-6-10-19-9-5-15(16)18(23-13)20-8-2-12-24-17(7-11-21-24)14-3-4-14/h7,11,14,19H,2-6,8-10,12H2,1H3,(H,20,22,23)
InChIKeyCAGSJYZZMGTZBF-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.05
Rot. Bonds6

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

N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56899155) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56899155
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC NameN-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCCn3nccc3C3CC3)n1)CCNCC2
InChIInChI=1S/C18H26N6/c1-13-22-16-6-10-19-9-5-15(16)18(23-13)20-8-2-12-24-17(7-11-21-24)14-3-4-14/h7,11,14,19H,2-6,8-10,12H2,1H3,(H,20,22,23)
InChIKeyCAGSJYZZMGTZBF-UHFFFAOYSA-N
XLogP2.05
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-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-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56899155) is N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCCCn3nccc3C3CC3)n1)CCNCC2.
What is the InChIKey of N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is CAGSJYZZMGTZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6/c1-13-22-16-6-10-19-9-5-15(16)18(23-13)20-8-2-12-24-17(7-11-21-24)14-3-4-14/h7,11,14,19H,2-6,8-10,12H2,1H3,(H,20,22,23).
What are the key properties of N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 326.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56899155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).