6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine

C12H18N4O — CID 114267447

IUPAC6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCNc1cc(NCC2CC3CCC2O3)ncn1
InChIInChI=1S/C12H18N4O/c1-13-11-5-12(16-7-15-11)14-6-8-4-9-2-3-10(8)17-9/h5,7-10H,2-4,6H2,1H3,(H2,13,14,15,16)
InChIKeyMTSWPXJPOWSJDB-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.50
Rot. Bonds4

About 6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine

6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 114267447) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID114267447
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCNc1cc(NCC2CC3CCC2O3)ncn1
InChIInChI=1S/C12H18N4O/c1-13-11-5-12(16-7-15-11)14-6-8-4-9-2-3-10(8)17-9/h5,7-10H,2-4,6H2,1H3,(H2,13,14,15,16)
InChIKeyMTSWPXJPOWSJDB-UHFFFAOYSA-N
XLogP1.50
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine (CID 114267447) is 6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine is CNc1cc(NCC2CC3CCC2O3)ncn1.
What is the InChIKey of 6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is MTSWPXJPOWSJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-13-11-5-12(16-7-15-11)14-6-8-4-9-2-3-10(8)17-9/h5,7-10H,2-4,6H2,1H3,(H2,13,14,15,16).
What are the key properties of 6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine?
6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 234.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 114267447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).