2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C14H11F3N2O3 — CID 135741890

IUPAC2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(OC(F)(F)F)cc2)nc2c1COCC2
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)22-9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
InChIKeyBFFYBLQYHDJUMJ-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.41
Rot. Bonds2

About 2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 135741890) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID135741890
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(OC(F)(F)F)cc2)nc2c1COCC2
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)22-9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
InChIKeyBFFYBLQYHDJUMJ-UHFFFAOYSA-N
XLogP2.41
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 135741890) is 2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(OC(F)(F)F)cc2)nc2c1COCC2.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is BFFYBLQYHDJUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c15-14(16,17)22-9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20).
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 312.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135741890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).