3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one

C24H22F2N2O3 — CID 169091028

IUPAC3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one
SMILESO=c1cc(/C=C/c2ccc(OC(F)F)c(OCC3CC3)c2)ncn1Cc1ccccc1
InChIInChI=1S/C24H22F2N2O3/c25-24(26)31-21-11-9-17(12-22(21)30-15-19-6-7-19)8-10-20-13-23(29)28(16-27-20)14-18-4-2-1-3-5-18/h1-5,8-13,16,19,24H,6-7,14-15H2/b10-8+
InChIKeyGMMBOEJXNBLRQH-CSKARUKUSA-N
MW424.45 g/mol
LogP4.85
Rot. Bonds9

About 3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one

3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one (PubChem CID 169091028) has the molecular formula C24H22F2N2O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one
PubChem CID169091028
Molecular FormulaC24H22F2N2O3
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one
SMILESO=c1cc(/C=C/c2ccc(OC(F)F)c(OCC3CC3)c2)ncn1Cc1ccccc1
InChIInChI=1S/C24H22F2N2O3/c25-24(26)31-21-11-9-17(12-22(21)30-15-19-6-7-19)8-10-20-13-23(29)28(16-27-20)14-18-4-2-1-3-5-18/h1-5,8-13,16,19,24H,6-7,14-15H2/b10-8+
InChIKeyGMMBOEJXNBLRQH-CSKARUKUSA-N
XLogP4.85
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-3-methylpyridin-2-one
CID 169091033
3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
CID 175575580
1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 153354113
ethyl 6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyridine-2-carboxylate
CID 166521132
7-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,3-dihydroinden-1-one
CID 175575581
N-[5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2-pyridinyl]acetamide
CID 169091031
3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
CID 19705417
4-(cyclopropylmethoxy)-3-(difluoromethoxy)benzaldehyde
CID 19705426
1-(cyclopropylmethoxy)-2-(difluoromethoxy)benzene
CID 54215709
(5Z)-3-benzyl-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126361054
2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 25115822
4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
CID 25115133

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one?
The IUPAC name of 3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one (CID 169091028) is 3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one is O=c1cc(/C=C/c2ccc(OC(F)F)c(OCC3CC3)c2)ncn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one?
The InChIKey is GMMBOEJXNBLRQH-CSKARUKUSA-N. The full InChI is InChI=1S/C24H22F2N2O3/c25-24(26)31-21-11-9-17(12-22(21)30-15-19-6-7-19)8-10-20-13-23(29)28(16-27-20)14-18-4-2-1-3-5-18/h1-5,8-13,16,19,24H,6-7,14-15H2/b10-8+.
What are the key properties of 3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one?
3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one has a molecular weight of 424.45 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyrimidin-4-one is sourced from PubChem (CID 169091028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).