N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine

C12H17N3 — CID 106231185

IUPACN-pent-1-yn-3-yl-6-propylpyrimidin-4-amine
SMILESC#CC(CC)Nc1cc(CCC)ncn1
InChIInChI=1S/C12H17N3/c1-4-7-11-8-12(14-9-13-11)15-10(5-2)6-3/h2,8-10H,4,6-7H2,1,3H3,(H,13,14,15)
InChIKeyGSXUYXJHIPIAJQ-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.25
Rot. Bonds5

About N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine

N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine (PubChem CID 106231185) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-pent-1-yn-3-yl-6-propylpyrimidin-4-amine
PubChem CID106231185
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC NameN-pent-1-yn-3-yl-6-propylpyrimidin-4-amine
SMILESC#CC(CC)Nc1cc(CCC)ncn1
InChIInChI=1S/C12H17N3/c1-4-7-11-8-12(14-9-13-11)15-10(5-2)6-3/h2,8-10H,4,6-7H2,1,3H3,(H,13,14,15)
InChIKeyGSXUYXJHIPIAJQ-UHFFFAOYSA-N
XLogP2.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine?
The IUPAC name of N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine (CID 106231185) is N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine.
What is the SMILES notation for N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine?
The canonical SMILES for N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine is C#CC(CC)Nc1cc(CCC)ncn1.
What is the InChIKey of N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine?
The InChIKey is GSXUYXJHIPIAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-4-7-11-8-12(14-9-13-11)15-10(5-2)6-3/h2,8-10H,4,6-7H2,1,3H3,(H,13,14,15).
What are the key properties of N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine?
N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine has a molecular weight of 203.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-1-yn-3-yl-6-propylpyrimidin-4-amine is sourced from PubChem (CID 106231185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).