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

C16H11ClFN3O2S — CID 135477028

IUPAC5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC#CCSc1nc2c(c(=O)[nH]1)C(c1c(F)cccc1Cl)CC(=O)N2
InChIInChI=1S/C16H11ClFN3O2S/c1-2-6-24-16-20-14-13(15(23)21-16)8(7-11(22)19-14)12-9(17)4-3-5-10(12)18/h1,3-5,8H,6-7H2,(H2,19,20,21,22,23)
InChIKeyGTBWTBVQZDPSIP-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.76
Rot. Bonds3

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

5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135477028) has the molecular formula C16H11ClFN3O2S and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135477028
Molecular FormulaC16H11ClFN3O2S
Molecular Weight363.80 g/mol
Exact Mass363.02
IUPAC Name5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC#CCSc1nc2c(c(=O)[nH]1)C(c1c(F)cccc1Cl)CC(=O)N2
InChIInChI=1S/C16H11ClFN3O2S/c1-2-6-24-16-20-14-13(15(23)21-16)8(7-11(22)19-14)12-9(17)4-3-5-10(12)18/h1,3-5,8H,6-7H2,(H2,19,20,21,22,23)
InChIKeyGTBWTBVQZDPSIP-UHFFFAOYSA-N
XLogP2.76
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(2-chloro-6-fluorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622731
(5R)-5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557140
5-(4-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477019
(5S)-5-(3-chlorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557131
(5R)-5-(2-chloro-6-fluorophenyl)-2-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135774729
5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620779
5-(3-hydroxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969167
5-(2,6-dichlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477029
5-(4-methylphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621040
(5S)-5-(3,4-dihydroxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909899
2-prop-2-ynylsulfanyl-5-(2,3,4-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477090
(5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222470

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135477028) is 5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C#CCSc1nc2c(c(=O)[nH]1)C(c1c(F)cccc1Cl)CC(=O)N2.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is GTBWTBVQZDPSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O2S/c1-2-6-24-16-20-14-13(15(23)21-16)8(7-11(22)19-14)12-9(17)4-3-5-10(12)18/h1,3-5,8H,6-7H2,(H2,19,20,21,22,23).
What are the key properties of 5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(2-chloro-6-fluorophenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 363.80 g/mol, XLogP of 2.76, 3 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)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135477028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).