6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione

C26H31F2N3O5 — CID 151559568

IUPAC6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione
SMILESCCN1CCC(n2c(=O)n(Cc3ccc(OC)c(OC)c3)c(=O)c3cc(OCC(F)F)ccc32)CC1
InChIInChI=1S/C26H31F2N3O5/c1-4-29-11-9-18(10-12-29)31-21-7-6-19(36-16-24(27)28)14-20(21)25(32)30(26(31)33)15-17-5-8-22(34-2)23(13-17)35-3/h5-8,13-14,18,24H,4,9-12,15-16H2,1-3H3
InChIKeyQCELRUZYNOOYCO-UHFFFAOYSA-N
MW503.55 g/mol
LogP3.53
Rot. Bonds9

About 6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione

6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione (PubChem CID 151559568) has the molecular formula C26H31F2N3O5 and a molecular weight of 503.55 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione
PubChem CID151559568
Molecular FormulaC26H31F2N3O5
Molecular Weight503.55 g/mol
Exact Mass503.22
IUPAC Name6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione
SMILESCCN1CCC(n2c(=O)n(Cc3ccc(OC)c(OC)c3)c(=O)c3cc(OCC(F)F)ccc32)CC1
InChIInChI=1S/C26H31F2N3O5/c1-4-29-11-9-18(10-12-29)31-21-7-6-19(36-16-24(27)28)14-20(21)25(32)30(26(31)33)15-17-5-8-22(34-2)23(13-17)35-3/h5-8,13-14,18,24H,4,9-12,15-16H2,1-3H3
InChIKeyQCELRUZYNOOYCO-UHFFFAOYSA-N
XLogP3.53
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
CID 25253655
methyl 4-[[6-(2,2-difluoroethoxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 25253499
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-piperidin-3-ylquinazoline-2,4-dione
CID 59587229
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione
CID 59587340
tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
CID 59587063
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
CID 59587121
[4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate
CID 59587289
N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide
CID 59587237
4-[6-(1,3-difluoropropan-2-yloxy)-3-[(3-methoxy-4-pyrimidin-5-ylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
CID 59587337
3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one
CID 142292038
6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
CID 59587260
4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
CID 59587326

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione?
The IUPAC name of 6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione (CID 151559568) is 6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione.
What is the SMILES notation for 6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione?
The canonical SMILES for 6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione is CCN1CCC(n2c(=O)n(Cc3ccc(OC)c(OC)c3)c(=O)c3cc(OCC(F)F)ccc32)CC1.
What is the InChIKey of 6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione?
The InChIKey is QCELRUZYNOOYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O5/c1-4-29-11-9-18(10-12-29)31-21-7-6-19(36-16-24(27)28)14-20(21)25(32)30(26(31)33)15-17-5-8-22(34-2)23(13-17)35-3/h5-8,13-14,18,24H,4,9-12,15-16H2,1-3H3.
What are the key properties of 6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione?
6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione has a molecular weight of 503.55 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione is sourced from PubChem (CID 151559568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).