2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile

C18H14N6O2S — CID 169398573

IUPAC2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(SCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N6O2S/c19-9-13-16(22-18(21)23-17(13)20)12-6-7-15(14(8-12)24(25)26)27-10-11-4-2-1-3-5-11/h1-8H,10H2,(H4,20,21,22,23)
InChIKeyWHCJQLDMUSQEPJ-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.38
Rot. Bonds5

About 2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile (PubChem CID 169398573) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile
PubChem CID169398573
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(SCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N6O2S/c19-9-13-16(22-18(21)23-17(13)20)12-6-7-15(14(8-12)24(25)26)27-10-11-4-2-1-3-5-11/h1-8H,10H2,(H4,20,21,22,23)
InChIKeyWHCJQLDMUSQEPJ-UHFFFAOYSA-N
XLogP3.38
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
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

2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398783
2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396038
2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile
CID 2833656
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397662
2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398586
2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396938
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398114
2-amino-4-(4-chloro-3-nitrophenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659440
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile (CID 169398573) is 2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(SCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile?
The InChIKey is WHCJQLDMUSQEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S/c19-9-13-16(22-18(21)23-17(13)20)12-6-7-15(14(8-12)24(25)26)27-10-11-4-2-1-3-5-11/h1-8H,10H2,(H4,20,21,22,23).
What are the key properties of 2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile has a molecular weight of 378.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).