N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine

C17H11ClN4O4S — CID 23480553

IUPACN-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN4O4S/c18-10-1-4-12(5-2-10)27-17-15(22(23)24)16(19-8-20-17)21-11-3-6-13-14(7-11)26-9-25-13/h1-8H,9H2,(H,19,20,21)
InChIKeyLUOYUACFKCCCQL-UHFFFAOYSA-N
MW402.82 g/mol
LogP4.66
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 23480553) has the molecular formula C17H11ClN4O4S and a molecular weight of 402.82 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID23480553
Molecular FormulaC17H11ClN4O4S
Molecular Weight402.82 g/mol
Exact Mass402.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN4O4S/c18-10-1-4-12(5-2-10)27-17-15(22(23)24)16(19-8-20-17)21-11-3-6-13-14(7-11)26-9-25-13/h1-8H,9H2,(H,19,20,21)
InChIKeyLUOYUACFKCCCQL-UHFFFAOYSA-N
XLogP4.66
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629
N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23480600
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23488638
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604
ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488606
N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23478660
4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530516
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 23480553) is N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is LUOYUACFKCCCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O4S/c18-10-1-4-12(5-2-10)27-17-15(22(23)24)16(19-8-20-17)21-11-3-6-13-14(7-11)26-9-25-13/h1-8H,9H2,(H,19,20,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 402.82 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23480553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).