1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine

C9H16N4 — CID 63251627

IUPAC1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine
SMILESCc1nccc(NCCC(C)N)n1
InChIInChI=1S/C9H16N4/c1-7(10)3-5-12-9-4-6-11-8(2)13-9/h4,6-7H,3,5,10H2,1-2H3,(H,11,12,13)
InChIKeyFPCCYDNRGKYUCW-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.93
Rot. Bonds4

About 1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine

1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine (PubChem CID 63251627) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine
PubChem CID63251627
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine
SMILESCc1nccc(NCCC(C)N)n1
InChIInChI=1S/C9H16N4/c1-7(10)3-5-12-9-4-6-11-8(2)13-9/h4,6-7H,3,5,10H2,1-2H3,(H,11,12,13)
InChIKeyFPCCYDNRGKYUCW-UHFFFAOYSA-N
XLogP0.93
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine?
The IUPAC name of 1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine (CID 63251627) is 1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine?
The canonical SMILES for 1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine is Cc1nccc(NCCC(C)N)n1.
What is the InChIKey of 1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine?
The InChIKey is FPCCYDNRGKYUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-7(10)3-5-12-9-4-6-11-8(2)13-9/h4,6-7H,3,5,10H2,1-2H3,(H,11,12,13).
What are the key properties of 1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine?
1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine has a molecular weight of 180.25 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methylpyrimidin-4-yl)butane-1,3-diamine is sourced from PubChem (CID 63251627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).