5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine

C11H17BrN4O — CID 114072331

IUPAC5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC2CCOCC2)c1Br
InChIInChI=1S/C11H17BrN4O/c1-13-10-9(12)11(16-7-15-10)14-6-8-2-4-17-5-3-8/h7-8H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyGYEJRAHNDRSVJT-UHFFFAOYSA-N
MW301.19 g/mol
LogP2.12
Rot. Bonds4

About 5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine

5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 114072331) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is 5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine
PubChem CID114072331
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC2CCOCC2)c1Br
InChIInChI=1S/C11H17BrN4O/c1-13-10-9(12)11(16-7-15-10)14-6-8-2-4-17-5-3-8/h7-8H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyGYEJRAHNDRSVJT-UHFFFAOYSA-N
XLogP2.12
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine (CID 114072331) is 5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine is CNc1ncnc(NCC2CCOCC2)c1Br.
What is the InChIKey of 5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is GYEJRAHNDRSVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c1-13-10-9(12)11(16-7-15-10)14-6-8-2-4-17-5-3-8/h7-8H,2-6H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine?
5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 301.19 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 114072331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).