3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C27H26F2N2O3S — CID 11134824

IUPAC3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2sc3c(c2C)c(=O)n(C2CCCCC2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C27H26F2N2O3S/c1-16-23-25(32)31(18-7-4-3-5-8-18)27(33)30(15-20-21(28)9-6-10-22(20)29)26(23)35-24(16)17-11-13-19(34-2)14-12-17/h6,9-14,18H,3-5,7-8,15H2,1-2H3
InChIKeyPNLWTIATOYKXHV-UHFFFAOYSA-N
MW496.58 g/mol
LogP6.04
Rot. Bonds5

About 3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 11134824) has the molecular formula C27H26F2N2O3S and a molecular weight of 496.58 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID11134824
Molecular FormulaC27H26F2N2O3S
Molecular Weight496.58 g/mol
Exact Mass496.16
IUPAC Name3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2sc3c(c2C)c(=O)n(C2CCCCC2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C27H26F2N2O3S/c1-16-23-25(32)31(18-7-4-3-5-8-18)27(33)30(15-20-21(28)9-6-10-22(20)29)26(23)35-24(16)17-11-13-19(34-2)14-12-17/h6,9-14,18H,3-5,7-8,15H2,1-2H3
InChIKeyPNLWTIATOYKXHV-UHFFFAOYSA-N
XLogP6.04
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 10875022
5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 10952459
1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione
CID 161451222
1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 155674054
1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 168952945
methyl (Z)-4-[1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-3-yl]-4-iminobut-2-enimidate
CID 165401798
1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 142927568
1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 161354810
1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 70180512
[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium
CID 173149936
1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 175892133
N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide
CID 10897903

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 11134824) is 3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-c2sc3c(c2C)c(=O)n(C2CCCCC2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is PNLWTIATOYKXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3S/c1-16-23-25(32)31(18-7-4-3-5-8-18)27(33)30(15-20-21(28)9-6-10-22(20)29)26(23)35-24(16)17-11-13-19(34-2)14-12-17/h6,9-14,18H,3-5,7-8,15H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 496.58 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11134824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).