5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine

C9H18N4 — CID 135172663

IUPAC5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine
SMILESCCCCNC1=C(C)NC=NC1N
InChIInChI=1S/C9H18N4/c1-3-4-5-11-8-7(2)12-6-13-9(8)10/h6,9,11H,3-5,10H2,1-2H3,(H,12,13)
InChIKeyVZYXVJNRMRWHHG-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.52
Rot. Bonds4

About 5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine

5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine (PubChem CID 135172663) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine.

Molecular Properties

Compound Name5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine
PubChem CID135172663
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine
SMILESCCCCNC1=C(C)NC=NC1N
InChIInChI=1S/C9H18N4/c1-3-4-5-11-8-7(2)12-6-13-9(8)10/h6,9,11H,3-5,10H2,1-2H3,(H,12,13)
InChIKeyVZYXVJNRMRWHHG-UHFFFAOYSA-N
XLogP0.52
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine?
The IUPAC name of 5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine (CID 135172663) is 5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine.
What is the SMILES notation for 5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine?
The canonical SMILES for 5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine is CCCCNC1=C(C)NC=NC1N.
What is the InChIKey of 5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine?
The InChIKey is VZYXVJNRMRWHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-3-4-5-11-8-7(2)12-6-13-9(8)10/h6,9,11H,3-5,10H2,1-2H3,(H,12,13).
What are the key properties of 5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine?
5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine has a molecular weight of 182.27 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butyl-6-methyl-1,4-dihydropyrimidine-4,5-diamine is sourced from PubChem (CID 135172663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).