2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile

C20H20FN5OS — CID 141174596

IUPAC2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCCN(CC)c1nc2c(C#N)c(SC)nc(C)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H20FN5OS/c1-5-25(6-2)20-24-17-15(11-22)18(28-4)23-12(3)16(17)19(27)26(20)14-9-7-13(21)8-10-14/h7-10H,5-6H2,1-4H3
InChIKeyVUPKSXJWOWDCDB-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.67
Rot. Bonds5

About 2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile

2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile (PubChem CID 141174596) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
PubChem CID141174596
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCCN(CC)c1nc2c(C#N)c(SC)nc(C)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H20FN5OS/c1-5-25(6-2)20-24-17-15(11-22)18(28-4)23-12(3)16(17)19(27)26(20)14-9-7-13(21)8-10-14/h7-10H,5-6H2,1-4H3
InChIKeyVUPKSXJWOWDCDB-UHFFFAOYSA-N
XLogP3.67
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141174601
5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141258138
2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10126966
2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 11807823
2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139229665
3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
CID 139236813
2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 69220498
1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
CID 89279138
ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 709551
5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonitrile
CID 16767663
11-(4-chlorophenyl)-12-(dipropylamino)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 102318916
1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 69219892

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?
The IUPAC name of 2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile (CID 141174596) is 2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for 2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?
The canonical SMILES for 2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile is CCN(CC)c1nc2c(C#N)c(SC)nc(C)c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?
The InChIKey is VUPKSXJWOWDCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-5-25(6-2)20-24-17-15(11-22)18(28-4)23-12(3)16(17)19(27)26(20)14-9-7-13(21)8-10-14/h7-10H,5-6H2,1-4H3.
What are the key properties of 2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?
2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile has a molecular weight of 397.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 141174596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).