(5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C17H16F3N3O2S — CID 135557308

IUPAC(5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2
InChIInChI=1S/C17H16F3N3O2S/c1-2-7-26-16-22-14-13(15(25)23-16)11(8-12(24)21-14)9-3-5-10(6-4-9)17(18,19)20/h3-6,11H,2,7-8H2,1H3,(H2,21,22,23,24,25)/t11-/m1/s1
InChIKeyPXWAUWNBWYISDT-LLVKDONJSA-N
MW383.40 g/mol
LogP3.76
Rot. Bonds4

About (5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135557308) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is (5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135557308
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name(5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2
InChIInChI=1S/C17H16F3N3O2S/c1-2-7-26-16-22-14-13(15(25)23-16)11(8-12(24)21-14)9-3-5-10(6-4-9)17(18,19)20/h3-6,11H,2,7-8H2,1H3,(H2,21,22,23,24,25)/t11-/m1/s1
InChIKeyPXWAUWNBWYISDT-LLVKDONJSA-N
XLogP3.76
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135476982
(5R)-2-propylsulfanyl-5-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557338
2-propylsulfanyl-5-(4-thiomorpholin-4-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 166937630
2-propylsulfanyl-5-(3,4,5-trihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 166937381
5-(2-aminophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 170239976
5-(3-ethoxy-4-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969472
(5S)-5-(2,3-difluorophenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910125
2-propylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477082
5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969465
(5S)-5-(4-fluorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557093
(5R)-2-propylsulfanyl-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557228
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621050

Frequently Asked Questions

What is the IUPAC name of (5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135557308) is (5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2.
What is the InChIKey of (5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is PXWAUWNBWYISDT-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-2-7-26-16-22-14-13(15(25)23-16)11(8-12(24)21-14)9-3-5-10(6-4-9)17(18,19)20/h3-6,11H,2,7-8H2,1H3,(H2,21,22,23,24,25)/t11-/m1/s1.
What are the key properties of (5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 383.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-propylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135557308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).