N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine

C13H17N5 — CID 116974460

IUPACN-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine
SMILESCNCCCNc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C13H17N5/c1-14-5-3-7-16-13-17-9-12(10-18-13)11-4-2-6-15-8-11/h2,4,6,8-10,14H,3,5,7H2,1H3,(H,16,17,18)
InChIKeyCMJSMRCLUIVTLF-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.56
Rot. Bonds6

About N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine

N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine (PubChem CID 116974460) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine
PubChem CID116974460
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC NameN-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine
SMILESCNCCCNc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C13H17N5/c1-14-5-3-7-16-13-17-9-12(10-18-13)11-4-2-6-15-8-11/h2,4,6,8-10,14H,3,5,7H2,1H3,(H,16,17,18)
InChIKeyCMJSMRCLUIVTLF-UHFFFAOYSA-N
XLogP1.56
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine?
The IUPAC name of N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine (CID 116974460) is N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine is CNCCCNc1ncc(-c2cccnc2)cn1.
What is the InChIKey of N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine?
The InChIKey is CMJSMRCLUIVTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-14-5-3-7-16-13-17-9-12(10-18-13)11-4-2-6-15-8-11/h2,4,6,8-10,14H,3,5,7H2,1H3,(H,16,17,18).
What are the key properties of N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine?
N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine has a molecular weight of 243.31 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-(5-pyridin-3-ylpyrimidin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 116974460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).