5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C14H11ClFN3O2S — CID 4910617

IUPAC5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c2c(c(=O)[nH]c1=S)C(c1c(F)cccc1Cl)CC(=O)N2
InChIInChI=1S/C14H11ClFN3O2S/c1-19-12-11(13(21)18-14(19)22)6(5-9(20)17-12)10-7(15)3-2-4-8(10)16/h2-4,6H,5H2,1H3,(H,17,20)(H,18,21,22)
InChIKeyKXPUNCLMKNWRSO-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.71
Rot. Bonds1

About 5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 4910617) has the molecular formula C14H11ClFN3O2S and a molecular weight of 339.78 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID4910617
Molecular FormulaC14H11ClFN3O2S
Molecular Weight339.78 g/mol
Exact Mass339.02
IUPAC Name5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c2c(c(=O)[nH]c1=S)C(c1c(F)cccc1Cl)CC(=O)N2
InChIInChI=1S/C14H11ClFN3O2S/c1-19-12-11(13(21)18-14(19)22)6(5-9(20)17-12)10-7(15)3-2-4-8(10)16/h2-4,6H,5H2,1H3,(H,17,20)(H,18,21,22)
InChIKeyKXPUNCLMKNWRSO-UHFFFAOYSA-N
XLogP2.71
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-chlorophenyl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione
CID 3162452
2-amino-5-(2-chloro-6-fluorophenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
CID 135413797
5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2729982
6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 2815449
5-(3-chlorophenyl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione
CID 22430725
5-(2-Chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 10590885
5-(2-Chlorophenyl)-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-2,4,7-trione
CID 10613553
5-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione
CID 5297118
5-[(2-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 88971133
5-(4-Fluorophenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 175068396
5-(4-Chlorophenyl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1h,3h,6h)-trione
CID 17354939
5-(2-Chlorophenyl)-1,3,7,9-tetramethyl-5,10-dihydropyrimido[5',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6,8(1h,3h,7h,9h)-tetraone
CID 129767111

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 4910617) is 5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is Cn1c2c(c(=O)[nH]c1=S)C(c1c(F)cccc1Cl)CC(=O)N2.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is KXPUNCLMKNWRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2S/c1-19-12-11(13(21)18-14(19)22)6(5-9(20)17-12)10-7(15)3-2-4-8(10)16/h2-4,6H,5H2,1H3,(H,17,20)(H,18,21,22).
What are the key properties of 5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 339.78 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 4910617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).