11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

C25H19ClN4O3S — CID 2059330

IUPAC11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCc1cccc2nc(Cn3c(=O)n(-c4ccc(Cl)cc4)c(=O)c4c5c(sc43)CCC5)cc(=O)n12
InChIInChI=1S/C25H19ClN4O3S/c1-14-4-2-7-20-27-16(12-21(31)29(14)20)13-28-24-22(18-5-3-6-19(18)34-24)23(32)30(25(28)33)17-10-8-15(26)9-11-17/h2,4,7-12H,3,5-6,13H2,1H3
InChIKeyIIJSTLMMDJFSNU-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.72
Rot. Bonds3

About 11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (PubChem CID 2059330) has the molecular formula C25H19ClN4O3S and a molecular weight of 490.97 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.

Molecular Properties

Compound Name11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
PubChem CID2059330
Molecular FormulaC25H19ClN4O3S
Molecular Weight490.97 g/mol
Exact Mass490.09
IUPAC Name11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCc1cccc2nc(Cn3c(=O)n(-c4ccc(Cl)cc4)c(=O)c4c5c(sc43)CCC5)cc(=O)n12
InChIInChI=1S/C25H19ClN4O3S/c1-14-4-2-7-20-27-16(12-21(31)29(14)20)13-28-24-22(18-5-3-6-19(18)34-24)23(32)30(25(28)33)17-10-8-15(26)9-11-17/h2,4,7-12H,3,5-6,13H2,1H3
InChIKeyIIJSTLMMDJFSNU-UHFFFAOYSA-N
XLogP3.72
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-(3,4-Dichlorophenyl)-N,N-diethyl-5-methyl-2,4-dioxo-1-({4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)-1H,2H,3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 3249295
3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 1834909
3-(3-chlorophenyl)-1-(2-(dimethylamino)ethyl)-6,7,8,9-tetrahydro-1H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H,5H)-dione
CID 1960165
N,N-Diethyl-5-methyl-2,4-dioxo-1-({4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)-3-phenyl-1H,2H,3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 3414029
3-(3,4-dimethylphenyl)-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 4293590
3-(4-chlorophenyl)-5,6-dimethyl-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 4534488
3-[5-[4-(4-Chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 118728529
2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]-N,N-diethylacetamide
CID 15989231
3-(3,4-Dichlorophenyl)-N,N-diethyl-5-methyl-1-({6-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 3249082
3-(4-chlorophenyl)-1-(2-oxo-2-phenylethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 1973687
3-(4-chlorophenyl)-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 2054038
3-(3,4-dimethylphenyl)-5,6-dimethyl-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 4253419

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The IUPAC name of 11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (CID 2059330) is 11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.
What is the SMILES notation for 11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The canonical SMILES for 11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is Cc1cccc2nc(Cn3c(=O)n(-c4ccc(Cl)cc4)c(=O)c4c5c(sc43)CCC5)cc(=O)n12.
What is the InChIKey of 11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The InChIKey is IIJSTLMMDJFSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3S/c1-14-4-2-7-20-27-16(12-21(31)29(14)20)13-28-24-22(18-5-3-6-19(18)34-24)23(32)30(25(28)33)17-10-8-15(26)9-11-17/h2,4,7-12H,3,5-6,13H2,1H3.
What are the key properties of 11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione has a molecular weight of 490.97 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is sourced from PubChem (CID 2059330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).