6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine

C13H15N5O — CID 24880508

IUPAC6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine
SMILESCN(C)c1ncnc(NCc2ccccc2)c1N=O
InChIInChI=1S/C13H15N5O/c1-18(2)13-11(17-19)12(15-9-16-13)14-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15,16)
InChIKeyVFIKMLPJQIHPHU-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.55
Rot. Bonds5

About 6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine

6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine (PubChem CID 24880508) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine
PubChem CID24880508
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine
SMILESCN(C)c1ncnc(NCc2ccccc2)c1N=O
InChIInChI=1S/C13H15N5O/c1-18(2)13-11(17-19)12(15-9-16-13)14-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15,16)
InChIKeyVFIKMLPJQIHPHU-UHFFFAOYSA-N
XLogP2.55
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine?
The IUPAC name of 6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine (CID 24880508) is 6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine?
The canonical SMILES for 6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine is CN(C)c1ncnc(NCc2ccccc2)c1N=O.
What is the InChIKey of 6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine?
The InChIKey is VFIKMLPJQIHPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-18(2)13-11(17-19)12(15-9-16-13)14-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15,16).
What are the key properties of 6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine?
6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine has a molecular weight of 257.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine is sourced from PubChem (CID 24880508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).