4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine

C17H20N6 — CID 171090311

IUPAC4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine
SMILESCCC(c1ccc(CNc2cc(N)ncn2)cc1)n1cccn1
InChIInChI=1S/C17H20N6/c1-2-15(23-9-3-8-22-23)14-6-4-13(5-7-14)11-19-17-10-16(18)20-12-21-17/h3-10,12,15H,2,11H2,1H3,(H3,18,19,20,21)
InChIKeyHAAAJJVNZJTFSA-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.87
Rot. Bonds6

About 4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine

4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine (PubChem CID 171090311) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine
PubChem CID171090311
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine
SMILESCCC(c1ccc(CNc2cc(N)ncn2)cc1)n1cccn1
InChIInChI=1S/C17H20N6/c1-2-15(23-9-3-8-22-23)14-6-4-13(5-7-14)11-19-17-10-16(18)20-12-21-17/h3-10,12,15H,2,11H2,1H3,(H3,18,19,20,21)
InChIKeyHAAAJJVNZJTFSA-UHFFFAOYSA-N
XLogP2.87
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine (CID 171090311) is 4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine is CCC(c1ccc(CNc2cc(N)ncn2)cc1)n1cccn1.
What is the InChIKey of 4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine?
The InChIKey is HAAAJJVNZJTFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-2-15(23-9-3-8-22-23)14-6-4-13(5-7-14)11-19-17-10-16(18)20-12-21-17/h3-10,12,15H,2,11H2,1H3,(H3,18,19,20,21).
What are the key properties of 4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine?
4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine has a molecular weight of 308.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(1-pyrazol-1-ylpropyl)phenyl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 171090311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).