3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C27H27ClF3N5O3S — CID 146445189

IUPAC3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1CC1CNCC(C)(C)O1
InChIInChI=1S/C27H27ClF3N5O3S/c1-15-6-16(28)7-20(19(15)8-17-10-32-12-26(2,3)39-17)23-24-21(33-14-34-23)9-18(40-24)11-36-22(37)4-5-35(25(36)38)13-27(29,30)31/h4-7,9,14,17,32H,8,10-13H2,1-3H3
InChIKeyXAFRQADBHQXUMD-UHFFFAOYSA-N
MW594.06 g/mol
LogP4.56
Rot. Bonds6

About 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 146445189) has the molecular formula C27H27ClF3N5O3S and a molecular weight of 594.06 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID146445189
Molecular FormulaC27H27ClF3N5O3S
Molecular Weight594.06 g/mol
Exact Mass593.15
IUPAC Name3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1CC1CNCC(C)(C)O1
InChIInChI=1S/C27H27ClF3N5O3S/c1-15-6-16(28)7-20(19(15)8-17-10-32-12-26(2,3)39-17)23-24-21(33-14-34-23)9-18(40-24)11-36-22(37)4-5-35(25(36)38)13-27(29,30)31/h4-7,9,14,17,32H,8,10-13H2,1-3H3
InChIKeyXAFRQADBHQXUMD-UHFFFAOYSA-N
XLogP4.56
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 146445189) is 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ncnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1CC1CNCC(C)(C)O1.
What is the InChIKey of 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is XAFRQADBHQXUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3S/c1-15-6-16(28)7-20(19(15)8-17-10-32-12-26(2,3)39-17)23-24-21(33-14-34-23)9-18(40-24)11-36-22(37)4-5-35(25(36)38)13-27(29,30)31/h4-7,9,14,17,32H,8,10-13H2,1-3H3.
What are the key properties of 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 594.06 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 146445189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).