6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C20H13F3N4O — CID 135524107

IUPAC6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)19-26-17-15(18(28)27-19)11-16(25-17)13-8-9-24-14(10-13)7-6-12-4-2-1-3-5-12/h1-11H,(H2,25,26,27,28)/b7-6+
InChIKeyLEPAAQFCJAVEQX-VOTSOKGWSA-N
MW382.35 g/mol
LogP4.50
Rot. Bonds3

About 6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135524107) has the molecular formula C20H13F3N4O and a molecular weight of 382.35 g/mol. Its IUPAC name is 6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135524107
Molecular FormulaC20H13F3N4O
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)19-26-17-15(18(28)27-19)11-16(25-17)13-8-9-24-14(10-13)7-6-12-4-2-1-3-5-12/h1-11H,(H2,25,26,27,28)/b7-6+
InChIKeyLEPAAQFCJAVEQX-VOTSOKGWSA-N
XLogP4.50
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135524107) is 6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12.
What is the InChIKey of 6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is LEPAAQFCJAVEQX-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H13F3N4O/c21-20(22,23)19-26-17-15(18(28)27-19)11-16(25-17)13-8-9-24-14(10-13)7-6-12-4-2-1-3-5-12/h1-11H,(H2,25,26,27,28)/b7-6+.
What are the key properties of 6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 382.35 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-(trifluoromethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135524107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).