2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C17H16F3N3O3S — CID 175180804

IUPAC2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCc1nc2c(c(=O)n1S)C(c1ccc(OC(F)(F)F)cc1)CC(=O)N2
InChIInChI=1S/C17H16F3N3O3S/c1-2-3-12-21-15-14(16(25)23(12)27)11(8-13(24)22-15)9-4-6-10(7-5-9)26-17(18,19)20/h4-7,11,27H,2-3,8H2,1H3,(H,22,24)
InChIKeyLEZGIYWJMSZQQP-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.26
Rot. Bonds4

About 2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 175180804) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID175180804
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Name2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCc1nc2c(c(=O)n1S)C(c1ccc(OC(F)(F)F)cc1)CC(=O)N2
InChIInChI=1S/C17H16F3N3O3S/c1-2-3-12-21-15-14(16(25)23(12)27)11(8-13(24)22-15)9-4-6-10(7-5-9)26-17(18,19)20/h4-7,11,27H,2-3,8H2,1H3,(H,22,24)
InChIKeyLEZGIYWJMSZQQP-UHFFFAOYSA-N
XLogP3.26
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 175180804) is 2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is CCCc1nc2c(c(=O)n1S)C(c1ccc(OC(F)(F)F)cc1)CC(=O)N2.
What is the InChIKey of 2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is LEZGIYWJMSZQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-2-3-12-21-15-14(16(25)23(12)27)11(8-13(24)22-15)9-4-6-10(7-5-9)26-17(18,19)20/h4-7,11,27H,2-3,8H2,1H3,(H,22,24).
What are the key properties of 2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 399.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3-sulfanyl-5-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 175180804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).