(Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine

C15H11ClN4O4S — CID 87402397

IUPAC(Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine
SMILESCO/N=c1\oc2nc(SC)ncc2cc1-c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11ClN4O4S/c1-23-19-14-11(10-4-3-9(20(21)22)6-12(10)16)5-8-7-17-15(25-2)18-13(8)24-14/h3-7H,1-2H3/b19-14-
InChIKeyADEZZYZUBQVEFL-RGEXLXHISA-N
MW378.80 g/mol
LogP3.64
Rot. Bonds4

About (Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine

(Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine (PubChem CID 87402397) has the molecular formula C15H11ClN4O4S and a molecular weight of 378.80 g/mol. Its IUPAC name is (Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine.

Molecular Properties

Compound Name(Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine
PubChem CID87402397
Molecular FormulaC15H11ClN4O4S
Molecular Weight378.80 g/mol
Exact Mass378.02
IUPAC Name(Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine
SMILESCO/N=c1\oc2nc(SC)ncc2cc1-c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11ClN4O4S/c1-23-19-14-11(10-4-3-9(20(21)22)6-12(10)16)5-8-7-17-15(25-2)18-13(8)24-14/h3-7H,1-2H3/b19-14-
InChIKeyADEZZYZUBQVEFL-RGEXLXHISA-N
XLogP3.64
TPSA103.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.80
LogP ≤ 53.64
H-Bond Donors ≤ 50
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

1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
6-methyl-2-methylsulfanylfuro[2,3-d]pyrimidine
CID 21039988
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42038325
5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile
CID 154210954
trimethyl-(2-methylsulfanylfuro[2,3-d]pyrimidin-6-yl)silane
CID 59814753
2-(2-chloro-4-nitrophenyl)quinoxaline
CID 134092942
5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 71563503
6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80878734
2-methylsulfanyl-6-(4-nitrophenoxy)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 169074795
4-ethoxy-2-methylsulfanyl-7-nitroquinazoline
CID 139217051
4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine
CID 80542312
1-(2-chlorophenyl)-2-methoxy-4-nitrobenzene
CID 134109564

Frequently Asked Questions

What is the IUPAC name of (Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine?
The IUPAC name of (Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine (CID 87402397) is (Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine.
What is the SMILES notation for (Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine?
The canonical SMILES for (Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine is CO/N=c1\oc2nc(SC)ncc2cc1-c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine?
The InChIKey is ADEZZYZUBQVEFL-RGEXLXHISA-N. The full InChI is InChI=1S/C15H11ClN4O4S/c1-23-19-14-11(10-4-3-9(20(21)22)6-12(10)16)5-8-7-17-15(25-2)18-13(8)24-14/h3-7H,1-2H3/b19-14-.
What are the key properties of (Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine?
(Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine has a molecular weight of 378.80 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(2-chloro-4-nitrophenyl)-N-methoxy-2-methylsulfanylpyrano[2,3-d]pyrimidin-7-imine is sourced from PubChem (CID 87402397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).