4-pentyl-1H-pyrimidine-2,4-diamine

C9H18N4 — CID 66819834

IUPAC4-pentyl-1H-pyrimidine-2,4-diamine
SMILESCCCCCC1(N)C=CNC(N)=N1
InChIInChI=1S/C9H18N4/c1-2-3-4-5-9(11)6-7-12-8(10)13-9/h6-7H,2-5,11H2,1H3,(H3,10,12,13)
InChIKeyJRJCNSHUVWOZQH-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.65
Rot. Bonds4

About 4-pentyl-1H-pyrimidine-2,4-diamine

4-pentyl-1H-pyrimidine-2,4-diamine (PubChem CID 66819834) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 4-pentyl-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-pentyl-1H-pyrimidine-2,4-diamine
PubChem CID66819834
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name4-pentyl-1H-pyrimidine-2,4-diamine
SMILESCCCCCC1(N)C=CNC(N)=N1
InChIInChI=1S/C9H18N4/c1-2-3-4-5-9(11)6-7-12-8(10)13-9/h6-7H,2-5,11H2,1H3,(H3,10,12,13)
InChIKeyJRJCNSHUVWOZQH-UHFFFAOYSA-N
XLogP0.65
TPSA76.43 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 ≤ 50.65
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 4-pentyl-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-pentyl-1H-pyrimidine-2,4-diamine (CID 66819834) is 4-pentyl-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-pentyl-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-pentyl-1H-pyrimidine-2,4-diamine is CCCCCC1(N)C=CNC(N)=N1.
What is the InChIKey of 4-pentyl-1H-pyrimidine-2,4-diamine?
The InChIKey is JRJCNSHUVWOZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-2-3-4-5-9(11)6-7-12-8(10)13-9/h6-7H,2-5,11H2,1H3,(H3,10,12,13).
What are the key properties of 4-pentyl-1H-pyrimidine-2,4-diamine?
4-pentyl-1H-pyrimidine-2,4-diamine has a molecular weight of 182.27 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 66819834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).