7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

C15H14N6O2S — CID 100933363

IUPAC7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCSC1=NCC2=C(N1)NC(N)=C(C#N)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N6O2S/c1-24-15-18-7-11-12(8-2-4-9(5-3-8)21(22)23)10(6-16)13(17)19-14(11)20-15/h2-5,12,19H,7,17H2,1H3,(H,18,20)
InChIKeyDULPHOJVDJEPFA-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.51
Rot. Bonds2

About 7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 100933363) has the molecular formula C15H14N6O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is 7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID100933363
Molecular FormulaC15H14N6O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC Name7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCSC1=NCC2=C(N1)NC(N)=C(C#N)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N6O2S/c1-24-15-18-7-11-12(8-2-4-9(5-3-8)21(22)23)10(6-16)13(17)19-14(11)20-15/h2-5,12,19H,7,17H2,1H3,(H,18,20)
InChIKeyDULPHOJVDJEPFA-UHFFFAOYSA-N
XLogP1.51
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
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

(4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile
CID 94798267
2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile
CID 14568126
2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2863459
(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 749192
6-amino-4-(4-chlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carbonitrile
CID 86572695
6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11173356
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
CID 56851655
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746221
(4R)-2-amino-7-methyl-4-(4-nitrophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 7157419
(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672885

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 100933363) is 7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is CSC1=NCC2=C(N1)NC(N)=C(C#N)C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is DULPHOJVDJEPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2S/c1-24-15-18-7-11-12(8-2-4-9(5-3-8)21(22)23)10(6-16)13(17)19-14(11)20-15/h2-5,12,19H,7,17H2,1H3,(H,18,20).
What are the key properties of 7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 342.38 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-methylsulfanyl-5-(4-nitrophenyl)-1,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 100933363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).