N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine

C13H18N6O2 — CID 78858358

IUPACN,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine
SMILESCOc1ccnc(NCCCNc2nccc(OC)n2)n1
InChIInChI=1S/C13H18N6O2/c1-20-10-4-8-16-12(18-10)14-6-3-7-15-13-17-9-5-11(19-13)21-2/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,16,18)(H,15,17,19)
InChIKeyQYXMTBJQFCFVMR-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.20
Rot. Bonds8

About N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine

N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine (PubChem CID 78858358) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine
PubChem CID78858358
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC NameN,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine
SMILESCOc1ccnc(NCCCNc2nccc(OC)n2)n1
InChIInChI=1S/C13H18N6O2/c1-20-10-4-8-16-12(18-10)14-6-3-7-15-13-17-9-5-11(19-13)21-2/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,16,18)(H,15,17,19)
InChIKeyQYXMTBJQFCFVMR-UHFFFAOYSA-N
XLogP1.20
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine?
The IUPAC name of N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine (CID 78858358) is N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine?
The canonical SMILES for N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine is COc1ccnc(NCCCNc2nccc(OC)n2)n1.
What is the InChIKey of N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine?
The InChIKey is QYXMTBJQFCFVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-20-10-4-8-16-12(18-10)14-6-3-7-15-13-17-9-5-11(19-13)21-2/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,16,18)(H,15,17,19).
What are the key properties of N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine?
N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine has a molecular weight of 290.33 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-methoxypyrimidin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 78858358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).