4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine

C9H18N4 — CID 154282190

IUPAC4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine
SMILESCC(C)CCC1(N)N=CNC=C1N
InChIInChI=1S/C9H18N4/c1-7(2)3-4-9(11)8(10)5-12-6-13-9/h5-7H,3-4,10-11H2,1-2H3,(H,12,13)
InChIKeyRGQWNTQPFFTNRM-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.51
Rot. Bonds3

About 4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine

4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine (PubChem CID 154282190) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine
PubChem CID154282190
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine
SMILESCC(C)CCC1(N)N=CNC=C1N
InChIInChI=1S/C9H18N4/c1-7(2)3-4-9(11)8(10)5-12-6-13-9/h5-7H,3-4,10-11H2,1-2H3,(H,12,13)
InChIKeyRGQWNTQPFFTNRM-UHFFFAOYSA-N
XLogP0.51
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine?
The IUPAC name of 4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine (CID 154282190) is 4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine.
What is the SMILES notation for 4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine?
The canonical SMILES for 4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine is CC(C)CCC1(N)N=CNC=C1N.
What is the InChIKey of 4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine?
The InChIKey is RGQWNTQPFFTNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-7(2)3-4-9(11)8(10)5-12-6-13-9/h5-7H,3-4,10-11H2,1-2H3,(H,12,13).
What are the key properties of 4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine?
4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine has a molecular weight of 182.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1H-pyrimidine-4,5-diamine is sourced from PubChem (CID 154282190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).