4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile

C20H13N5O2S — CID 118733311

IUPAC4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Nc2ccc([N+](=O)[O-])cc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C20H13N5O2S/c1-2-12-28-20-23-18(14-6-4-3-5-7-14)17(13-21)19(24-20)22-15-8-10-16(11-9-15)25(26)27/h1,3-11H,12H2,(H,22,23,24)
InChIKeyGNKZFMHOEIVNFR-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.39
Rot. Bonds6

About 4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile

4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (PubChem CID 118733311) has the molecular formula C20H13N5O2S and a molecular weight of 387.42 g/mol. Its IUPAC name is 4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
PubChem CID118733311
Molecular FormulaC20H13N5O2S
Molecular Weight387.42 g/mol
Exact Mass387.08
IUPAC Name4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Nc2ccc([N+](=O)[O-])cc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C20H13N5O2S/c1-2-12-28-20-23-18(14-6-4-3-5-7-14)17(13-21)19(24-20)22-15-8-10-16(11-9-15)25(26)27/h1,3-11H,12H2,(H,22,23,24)
InChIKeyGNKZFMHOEIVNFR-UHFFFAOYSA-N
XLogP4.39
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
CID 167713852
4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7718744
4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
CID 38997890
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
CID 118733204
4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
CID 135872784
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 82309079
2-anilino-7-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 171905514
4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 171989690
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (CID 118733311) is 4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is C#CCSc1nc(Nc2ccc([N+](=O)[O-])cc2)c(C#N)c(-c2ccccc2)n1.
What is the InChIKey of 4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is GNKZFMHOEIVNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2S/c1-2-12-28-20-23-18(14-6-4-3-5-7-14)17(13-21)19(24-20)22-15-8-10-16(11-9-15)25(26)27/h1,3-11H,12H2,(H,22,23,24).
What are the key properties of 4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile?
4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 387.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118733311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).