2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C12H18N6 — CID 166626399

IUPAC2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C12H18N6/c1-3-4-6-13-12-14-7-5-10(16-12)15-11-8-9(2)17-18-11/h5,7-8H,3-4,6H2,1-2H3,(H3,13,14,15,16,17,18)
InChIKeyIYGIJBUWCDLYOR-UHFFFAOYSA-N
MW246.32 g/mol
LogP2.46
Rot. Bonds6

About 2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 166626399) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID166626399
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C12H18N6/c1-3-4-6-13-12-14-7-5-10(16-12)15-11-8-9(2)17-18-11/h5,7-8H,3-4,6H2,1-2H3,(H3,13,14,15,16,17,18)
InChIKeyIYGIJBUWCDLYOR-UHFFFAOYSA-N
XLogP2.46
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 166626399) is 2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is CCCCNc1nccc(Nc2cc(C)[nH]n2)n1.
What is the InChIKey of 2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is IYGIJBUWCDLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c1-3-4-6-13-12-14-7-5-10(16-12)15-11-8-9(2)17-18-11/h5,7-8H,3-4,6H2,1-2H3,(H3,13,14,15,16,17,18).
What are the key properties of 2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 246.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166626399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).