N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine

C9H16N4 — CID 62700832

IUPACN'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine
SMILESCN(CCCN)Cc1ncccn1
InChIInChI=1S/C9H16N4/c1-13(7-2-4-10)8-9-11-5-3-6-12-9/h3,5-6H,2,4,7-8,10H2,1H3
InChIKeyYSWHEQLDOROSJT-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.26
Rot. Bonds5

About N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine

N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine (PubChem CID 62700832) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine
PubChem CID62700832
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC NameN'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine
SMILESCN(CCCN)Cc1ncccn1
InChIInChI=1S/C9H16N4/c1-13(7-2-4-10)8-9-11-5-3-6-12-9/h3,5-6H,2,4,7-8,10H2,1H3
InChIKeyYSWHEQLDOROSJT-UHFFFAOYSA-N
XLogP0.26
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine (CID 62700832) is N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine is CN(CCCN)Cc1ncccn1.
What is the InChIKey of N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine?
The InChIKey is YSWHEQLDOROSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-13(7-2-4-10)8-9-11-5-3-6-12-9/h3,5-6H,2,4,7-8,10H2,1H3.
What are the key properties of N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine?
N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine has a molecular weight of 180.25 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 62700832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).