6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one

C12H13N5O2 — CID 11821304

IUPAC6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one
SMILESCn1c(NCc2ccccc2)nc(N)c(N=O)c1=O
InChIInChI=1S/C12H13N5O2/c1-17-11(18)9(16-19)10(13)15-12(17)14-7-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3,(H,14,15)
InChIKeyHLBAEVCDXBGKSN-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.37
Rot. Bonds4

About 6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one

6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one (PubChem CID 11821304) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one
PubChem CID11821304
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one
SMILESCn1c(NCc2ccccc2)nc(N)c(N=O)c1=O
InChIInChI=1S/C12H13N5O2/c1-17-11(18)9(16-19)10(13)15-12(17)14-7-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3,(H,14,15)
InChIKeyHLBAEVCDXBGKSN-UHFFFAOYSA-N
XLogP1.37
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one?
The IUPAC name of 6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one (CID 11821304) is 6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one.
What is the SMILES notation for 6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one?
The canonical SMILES for 6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one is Cn1c(NCc2ccccc2)nc(N)c(N=O)c1=O.
What is the InChIKey of 6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one?
The InChIKey is HLBAEVCDXBGKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-17-11(18)9(16-19)10(13)15-12(17)14-7-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3,(H,14,15).
What are the key properties of 6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one?
6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one has a molecular weight of 259.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(benzylamino)-3-methyl-5-nitrosopyrimidin-4-one is sourced from PubChem (CID 11821304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).