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

C13H13F3N4O2 — CID 162370663

IUPAC1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=C1NC(=O)N(c2cccnc2)C2NC(C(F)(F)F)CCC12
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)9-4-3-8-10(18-9)20(12(22)19-11(8)21)7-2-1-5-17-6-7/h1-2,5-6,8-10,18H,3-4H2,(H,19,21,22)
InChIKeyMIVMJQJTTYBZGI-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.39
Rot. Bonds1

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

1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 162370663) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID162370663
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=C1NC(=O)N(c2cccnc2)C2NC(C(F)(F)F)CCC12
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)9-4-3-8-10(18-9)20(12(22)19-11(8)21)7-2-1-5-17-6-7/h1-2,5-6,8-10,18H,3-4H2,(H,19,21,22)
InChIKeyMIVMJQJTTYBZGI-UHFFFAOYSA-N
XLogP1.39
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione (CID 162370663) is 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione is O=C1NC(=O)N(c2cccnc2)C2NC(C(F)(F)F)CCC12.
What is the InChIKey of 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MIVMJQJTTYBZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-13(15,16)9-4-3-8-10(18-9)20(12(22)19-11(8)21)7-2-1-5-17-6-7/h1-2,5-6,8-10,18H,3-4H2,(H,19,21,22).
What are the key properties of 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 314.27 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162370663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).