3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide

C20H17N7O2S — CID 176980247

IUPAC3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide
SMILESN#Cc1c(-c2cccc(C(=O)Nc3ccccc3)c2)nc(SC/C(N)=N/N)[nH]c1=O
InChIInChI=1S/C20H17N7O2S/c21-10-15-17(25-20(26-19(15)29)30-11-16(22)27-23)12-5-4-6-13(9-12)18(28)24-14-7-2-1-3-8-14/h1-9H,11,23H2,(H2,22,27)(H,24,28)(H,25,26,29)
InChIKeyGMPNWTNMXSPIEZ-UHFFFAOYSA-N
MW419.47 g/mol
LogP1.88
Rot. Bonds6

About 3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide

3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide (PubChem CID 176980247) has the molecular formula C20H17N7O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide
PubChem CID176980247
Molecular FormulaC20H17N7O2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide
SMILESN#Cc1c(-c2cccc(C(=O)Nc3ccccc3)c2)nc(SC/C(N)=N/N)[nH]c1=O
InChIInChI=1S/C20H17N7O2S/c21-10-15-17(25-20(26-19(15)29)30-11-16(22)27-23)12-5-4-6-13(9-12)18(28)24-14-7-2-1-3-8-14/h1-9H,11,23H2,(H2,22,27)(H,24,28)(H,25,26,29)
InChIKeyGMPNWTNMXSPIEZ-UHFFFAOYSA-N
XLogP1.88
TPSA163.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide
CID 176980326
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135455188
N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 177377043
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135620228
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 135552441
3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide
CID 143201731
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135469379
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 163326036

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide?
The IUPAC name of 3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide (CID 176980247) is 3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide.
What is the SMILES notation for 3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide?
The canonical SMILES for 3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide is N#Cc1c(-c2cccc(C(=O)Nc3ccccc3)c2)nc(SC/C(N)=N/N)[nH]c1=O.
What is the InChIKey of 3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide?
The InChIKey is GMPNWTNMXSPIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2S/c21-10-15-17(25-20(26-19(15)29)30-11-16(22)27-23)12-5-4-6-13(9-12)18(28)24-14-7-2-1-3-8-14/h1-9H,11,23H2,(H2,22,27)(H,24,28)(H,25,26,29).
What are the key properties of 3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide?
3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide has a molecular weight of 419.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide is sourced from PubChem (CID 176980247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).