2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one

C25H21F2N3O3 — CID 137186077

IUPAC2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(C)c1-n1c(/C=C/c2cc(OC(C)(F)F)ccc2O)nc2cnccc2c1=O
InChIInChI=1S/C25H21F2N3O3/c1-15-5-4-6-16(2)23(15)30-22(29-20-14-28-12-11-19(20)24(30)32)10-7-17-13-18(8-9-21(17)31)33-25(3,26)27/h4-14,31H,1-3H3/b10-7+
InChIKeyCOJWIAOITHLALF-JXMROGBWSA-N
MW449.46 g/mol
LogP5.27
Rot. Bonds5

About 2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one

2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137186077) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID137186077
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(C)c1-n1c(/C=C/c2cc(OC(C)(F)F)ccc2O)nc2cnccc2c1=O
InChIInChI=1S/C25H21F2N3O3/c1-15-5-4-6-16(2)23(15)30-22(29-20-14-28-12-11-19(20)24(30)32)10-7-17-13-18(8-9-21(17)31)33-25(3,26)27/h4-14,31H,1-3H3/b10-7+
InChIKeyCOJWIAOITHLALF-JXMROGBWSA-N
XLogP5.27
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one (CID 137186077) is 2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one is Cc1cccc(C)c1-n1c(/C=C/c2cc(OC(C)(F)F)ccc2O)nc2cnccc2c1=O.
What is the InChIKey of 2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is COJWIAOITHLALF-JXMROGBWSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-15-5-4-6-16(2)23(15)30-22(29-20-14-28-12-11-19(20)24(30)32)10-7-17-13-18(8-9-21(17)31)33-25(3,26)27/h4-14,31H,1-3H3/b10-7+.
What are the key properties of 2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one?
2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 449.46 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(1,1-difluoroethoxy)-2-hydroxyphenyl]ethenyl]-3-(2,6-dimethylphenyl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137186077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).