(5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C15H13ClFN3O2S — CID 135622731

IUPAC(5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCSc1nc2c(c(=O)[nH]1)[C@H](c1c(F)cccc1Cl)CC(=O)N2
InChIInChI=1S/C15H13ClFN3O2S/c1-2-23-15-19-13-12(14(22)20-15)7(6-10(21)18-13)11-8(16)4-3-5-9(11)17/h3-5,7H,2,6H2,1H3,(H2,18,19,20,21,22)/t7-/m0/s1
InChIKeyVPQYHOUHLNJFIC-ZETCQYMHSA-N
MW353.81 g/mol
LogP3.15
Rot. Bonds3

About (5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135622731) has the molecular formula C15H13ClFN3O2S and a molecular weight of 353.81 g/mol. Its IUPAC name is (5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135622731
Molecular FormulaC15H13ClFN3O2S
Molecular Weight353.81 g/mol
Exact Mass353.04
IUPAC Name(5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCSc1nc2c(c(=O)[nH]1)[C@H](c1c(F)cccc1Cl)CC(=O)N2
InChIInChI=1S/C15H13ClFN3O2S/c1-2-23-15-19-13-12(14(22)20-15)7(6-10(21)18-13)11-8(16)4-3-5-9(11)17/h3-5,7H,2,6H2,1H3,(H2,18,19,20,21,22)/t7-/m0/s1
InChIKeyVPQYHOUHLNJFIC-ZETCQYMHSA-N
XLogP3.15
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477028
(5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557110
5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477013
5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620779
5-(2,6-dichlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477029
(5R)-5-(2-chloro-6-fluorophenyl)-2-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135774729
(5R)-5-(3,5-difluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910101
(5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910125
(5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222470
(5S)-5-(2,4-dichlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622736
5-(2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621280
5-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621107

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135622731) is (5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCSc1nc2c(c(=O)[nH]1)[C@H](c1c(F)cccc1Cl)CC(=O)N2.
What is the InChIKey of (5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is VPQYHOUHLNJFIC-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H13ClFN3O2S/c1-2-23-15-19-13-12(14(22)20-15)7(6-10(21)18-13)11-8(16)4-3-5-9(11)17/h3-5,7H,2,6H2,1H3,(H2,18,19,20,21,22)/t7-/m0/s1.
What are the key properties of (5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 353.81 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135622731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).