2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C20H24N6 — CID 56888235

IUPAC2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc(-c2nc3c(c(NCCCn4cccn4)n2)CCNCC3)cc1
InChIInChI=1S/C20H24N6/c1-2-6-16(7-3-1)19-24-18-9-13-21-12-8-17(18)20(25-19)22-10-4-14-26-15-5-11-23-26/h1-3,5-7,11,15,21H,4,8-10,12-14H2,(H,22,24,25)
InChIKeyNMYUNSHRNACURZ-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.53
Rot. Bonds6

About 2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56888235) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56888235
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc(-c2nc3c(c(NCCCn4cccn4)n2)CCNCC3)cc1
InChIInChI=1S/C20H24N6/c1-2-6-16(7-3-1)19-24-18-9-13-21-12-8-17(18)20(25-19)22-10-4-14-26-15-5-11-23-26/h1-3,5-7,11,15,21H,4,8-10,12-14H2,(H,22,24,25)
InChIKeyNMYUNSHRNACURZ-UHFFFAOYSA-N
XLogP2.53
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56888235) is 2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is c1ccc(-c2nc3c(c(NCCCn4cccn4)n2)CCNCC3)cc1.
What is the InChIKey of 2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is NMYUNSHRNACURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-2-6-16(7-3-1)19-24-18-9-13-21-12-8-17(18)20(25-19)22-10-4-14-26-15-5-11-23-26/h1-3,5-7,11,15,21H,4,8-10,12-14H2,(H,22,24,25).
What are the key properties of 2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 348.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56888235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).