N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine

C8H14N4 — CID 139496375

IUPACN'-(5-methylpyrimidin-4-yl)propane-1,3-diamine
SMILESCc1cncnc1NCCCN
InChIInChI=1S/C8H14N4/c1-7-5-10-6-12-8(7)11-4-2-3-9/h5-6H,2-4,9H2,1H3,(H,10,11,12)
InChIKeyDGPQOOMSDOYQSF-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.55
Rot. Bonds4

About N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine

N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine (PubChem CID 139496375) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-methylpyrimidin-4-yl)propane-1,3-diamine
PubChem CID139496375
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC NameN'-(5-methylpyrimidin-4-yl)propane-1,3-diamine
SMILESCc1cncnc1NCCCN
InChIInChI=1S/C8H14N4/c1-7-5-10-6-12-8(7)11-4-2-3-9/h5-6H,2-4,9H2,1H3,(H,10,11,12)
InChIKeyDGPQOOMSDOYQSF-UHFFFAOYSA-N
XLogP0.55
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
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 N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine (CID 139496375) is N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine is Cc1cncnc1NCCCN.
What is the InChIKey of N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is DGPQOOMSDOYQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-7-5-10-6-12-8(7)11-4-2-3-9/h5-6H,2-4,9H2,1H3,(H,10,11,12).
What are the key properties of N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine?
N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 166.23 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-methylpyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 139496375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).