2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine

C24H43N7 — CID 122498459

IUPAC2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
SMILESCCCCCC(C)(CC)Nc1nc(NC(C)(CC)CCCCC)nc(-n2cccn2)n1
InChIInChI=1S/C24H43N7/c1-7-11-13-16-23(5,9-3)29-20-26-21(28-22(27-20)31-19-15-18-25-31)30-24(6,10-4)17-14-12-8-2/h15,18-19H,7-14,16-17H2,1-6H3,(H2,26,27,28,29,30)
InChIKeyKXBXNBCWQVPCJH-UHFFFAOYSA-N
MW429.66 g/mol
LogP6.38
Rot. Bonds15

About 2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 122498459) has the molecular formula C24H43N7 and a molecular weight of 429.66 g/mol. Its IUPAC name is 2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID122498459
Molecular FormulaC24H43N7
Molecular Weight429.66 g/mol
Exact Mass429.36
IUPAC Name2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
SMILESCCCCCC(C)(CC)Nc1nc(NC(C)(CC)CCCCC)nc(-n2cccn2)n1
InChIInChI=1S/C24H43N7/c1-7-11-13-16-23(5,9-3)29-20-26-21(28-22(27-20)31-19-15-18-25-31)30-24(6,10-4)17-14-12-8-2/h15,18-19H,7-14,16-17H2,1-6H3,(H2,26,27,28,29,30)
InChIKeyKXBXNBCWQVPCJH-UHFFFAOYSA-N
XLogP6.38
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.66
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-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 2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine (CID 122498459) is 2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine is CCCCCC(C)(CC)Nc1nc(NC(C)(CC)CCCCC)nc(-n2cccn2)n1.
What is the InChIKey of 2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is KXBXNBCWQVPCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N7/c1-7-11-13-16-23(5,9-3)29-20-26-21(28-22(27-20)31-19-15-18-25-31)30-24(6,10-4)17-14-12-8-2/h15,18-19H,7-14,16-17H2,1-6H3,(H2,26,27,28,29,30).
What are the key properties of 2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 429.66 g/mol, XLogP of 6.38, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3-methyloctan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 122498459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).