3-N-pyrimidin-4-ylbutane-1,3-diamine

C8H14N4 — CID 83178912

IUPAC3-N-pyrimidin-4-ylbutane-1,3-diamine
SMILESCC(CCN)Nc1ccncn1
InChIInChI=1S/C8H14N4/c1-7(2-4-9)12-8-3-5-10-6-11-8/h3,5-7H,2,4,9H2,1H3,(H,10,11,12)
InChIKeyQDRVUDFNFCDYMD-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.63
Rot. Bonds4

About 3-N-pyrimidin-4-ylbutane-1,3-diamine

3-N-pyrimidin-4-ylbutane-1,3-diamine (PubChem CID 83178912) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 3-N-pyrimidin-4-ylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-pyrimidin-4-ylbutane-1,3-diamine
PubChem CID83178912
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name3-N-pyrimidin-4-ylbutane-1,3-diamine
SMILESCC(CCN)Nc1ccncn1
InChIInChI=1S/C8H14N4/c1-7(2-4-9)12-8-3-5-10-6-11-8/h3,5-7H,2,4,9H2,1H3,(H,10,11,12)
InChIKeyQDRVUDFNFCDYMD-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-pyrimidin-4-ylbutane-1,3-diamine?
The IUPAC name of 3-N-pyrimidin-4-ylbutane-1,3-diamine (CID 83178912) is 3-N-pyrimidin-4-ylbutane-1,3-diamine.
What is the SMILES notation for 3-N-pyrimidin-4-ylbutane-1,3-diamine?
The canonical SMILES for 3-N-pyrimidin-4-ylbutane-1,3-diamine is CC(CCN)Nc1ccncn1.
What is the InChIKey of 3-N-pyrimidin-4-ylbutane-1,3-diamine?
The InChIKey is QDRVUDFNFCDYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-7(2-4-9)12-8-3-5-10-6-11-8/h3,5-7H,2,4,9H2,1H3,(H,10,11,12).
What are the key properties of 3-N-pyrimidin-4-ylbutane-1,3-diamine?
3-N-pyrimidin-4-ylbutane-1,3-diamine has a molecular weight of 166.23 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-pyrimidin-4-ylbutane-1,3-diamine is sourced from PubChem (CID 83178912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).