1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione

C13H12ClF3N4O2 — CID 162370662

IUPAC1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=C1NC(=O)N(c2cnccc2Cl)C2NC(C(F)(F)F)CCC12
InChIInChI=1S/C13H12ClF3N4O2/c14-7-3-4-18-5-8(7)21-10-6(11(22)20-12(21)23)1-2-9(19-10)13(15,16)17/h3-6,9-10,19H,1-2H2,(H,20,22,23)
InChIKeyWTHBLIAHZYRALN-UHFFFAOYSA-N
MW348.71 g/mol
LogP2.05
Rot. Bonds1

About 1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione

1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 162370662) has the molecular formula C13H12ClF3N4O2 and a molecular weight of 348.71 g/mol. Its IUPAC name is 1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID162370662
Molecular FormulaC13H12ClF3N4O2
Molecular Weight348.71 g/mol
Exact Mass348.06
IUPAC Name1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=C1NC(=O)N(c2cnccc2Cl)C2NC(C(F)(F)F)CCC12
InChIInChI=1S/C13H12ClF3N4O2/c14-7-3-4-18-5-8(7)21-10-6(11(22)20-12(21)23)1-2-9(19-10)13(15,16)17/h3-6,9-10,19H,1-2H2,(H,20,22,23)
InChIKeyWTHBLIAHZYRALN-UHFFFAOYSA-N
XLogP2.05
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione (CID 162370662) is 1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione is O=C1NC(=O)N(c2cnccc2Cl)C2NC(C(F)(F)F)CCC12.
What is the InChIKey of 1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WTHBLIAHZYRALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O2/c14-7-3-4-18-5-8(7)21-10-6(11(22)20-12(21)23)1-2-9(19-10)13(15,16)17/h3-6,9-10,19H,1-2H2,(H,20,22,23).
What are the key properties of 1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 348.71 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-pyridinyl)-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162370662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).