4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine

C15H23N5O2S — CID 6604928

IUPAC4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine
SMILESCSc1nc(NC2CCCC2)c([N+](=O)[O-])c(NC2CCCC2)n1
InChIInChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)
InChIKeyGSGVDKOCBKBMGG-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.82
Rot. Bonds6

About 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine

4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine (PubChem CID 6604928) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine
PubChem CID6604928
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine
SMILESCSc1nc(NC2CCCC2)c([N+](=O)[O-])c(NC2CCCC2)n1
InChIInChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)
InChIKeyGSGVDKOCBKBMGG-UHFFFAOYSA-N
XLogP3.82
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-cyclohexyl-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3648878
2-N-butan-2-yl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 3771205
6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine
CID 3830679
N4-cyclohexyl-N2-methyl-5-nitropyrimidine-2,4,6-triamine
CID 4293401
6-(azepan-1-yl)-N~2~-(butan-2-yl)-5-nitropyrimidine-2,4-diamine
CID 4425531
N4-cyclohexyl-N2-(3-(dimethylamino)propyl)-5-nitropyrimidine-2,4,6-triamine
CID 3582387
N4-cyclohexyl-N2-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine
CID 3846962
N2-(3-aminopropyl)-N4-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 4872337
[6-(Cyclopentylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
CID 162648446
[6-(Cyclopentylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 162668353
2-Methylsulphenyl-4,6-bis(methylamino)-5-nitro-pyrimidine
CID 21077589
N-[4-(diethylamino)-1-methylbutyl]-5-nitro-4,6-pyrimidinediamine
CID 420477

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine (CID 6604928) is 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine is CSc1nc(NC2CCCC2)c([N+](=O)[O-])c(NC2CCCC2)n1.
What is the InChIKey of 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is GSGVDKOCBKBMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine?
4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 337.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 6604928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).