6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine

C18H23N5O2S — CID 5329602

IUPAC6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine
SMILESCSc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIInChI=1S/C18H23N5O2S/c1-26-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)25-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)
InChIKeyJBKFSYGZKCTBDB-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.88
Rot. Bonds7

About 6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine

6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine (PubChem CID 5329602) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine
PubChem CID5329602
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine
SMILESCSc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIInChI=1S/C18H23N5O2S/c1-26-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)25-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)
InChIKeyJBKFSYGZKCTBDB-UHFFFAOYSA-N
XLogP4.88
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine?
The IUPAC name of 6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine (CID 5329602) is 6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine.
What is the SMILES notation for 6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine?
The canonical SMILES for 6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine is CSc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1.
What is the InChIKey of 6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine?
The InChIKey is JBKFSYGZKCTBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-26-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)25-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22).
What are the key properties of 6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine?
6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine has a molecular weight of 373.48 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethoxy)-2-N-(4-methylsulfanylphenyl)-5-nitrosopyrimidine-2,4-diamine is sourced from PubChem (CID 5329602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).