11-(4-chlorophenyl)-9-[(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

C24H17ClN4O3S — CID 2054038

IUPAC11-(4-chlorophenyl)-9-[(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
SMILESO=c1c2c3c(sc2n(Cc2cc(=O)n4ccccc4n2)c(=O)n1-c1ccc(Cl)cc1)CCC3
InChIInChI=1S/C24H17ClN4O3S/c25-14-7-9-16(10-8-14)29-22(31)21-17-4-3-5-18(17)33-23(21)28(24(29)32)13-15-12-20(30)27-11-2-1-6-19(27)26-15/h1-2,6-12H,3-5,13H2
InChIKeyRTSSDEPNIHASTB-UHFFFAOYSA-N
MW476.95 g/mol
LogP3.41
Rot. Bonds3

About 11-(4-chlorophenyl)-9-[(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-[(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 2054038) has the molecular formula C24H17ClN4O3S and a molecular weight of 476.95 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-9-[(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-[(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 CID2054038
Molecular FormulaC24H17ClN4O3S
Molecular Weight476.95 g/mol
Exact Mass476.07
IUPAC Name11-(4-chlorophenyl)-9-[(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
SMILESO=c1c2c3c(sc2n(Cc2cc(=O)n4ccccc4n2)c(=O)n1-c1ccc(Cl)cc1)CCC3
InChIInChI=1S/C24H17ClN4O3S/c25-14-7-9-16(10-8-14)29-22(31)21-17-4-3-5-18(17)33-23(21)28(24(29)32)13-15-12-20(30)27-11-2-1-6-19(27)26-15/h1-2,6-12H,3-5,13H2
InChIKeyRTSSDEPNIHASTB-UHFFFAOYSA-N
XLogP3.41
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
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
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-((6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-6,7-dihydro-1H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H,5H)-dione
CID 2059330
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
3-(4-Chlorophenyl)-1-[2-(4-methylpiperidino)-2-oxoethyl]-1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-D]pyrimidine-2,4(3H)-dione
CID 15989124
1-(2-chloro-4-fluorobenzyl)-3-(4-chlorophenyl)-1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 15989125

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-9-[(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-[(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 2054038) is 11-(4-chlorophenyl)-9-[(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-[(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-[(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 O=c1c2c3c(sc2n(Cc2cc(=O)n4ccccc4n2)c(=O)n1-c1ccc(Cl)cc1)CCC3.
What is the InChIKey of 11-(4-chlorophenyl)-9-[(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 RTSSDEPNIHASTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O3S/c25-14-7-9-16(10-8-14)29-22(31)21-17-4-3-5-18(17)33-23(21)28(24(29)32)13-15-12-20(30)27-11-2-1-6-19(27)26-15/h1-2,6-12H,3-5,13H2.
What are the key properties of 11-(4-chlorophenyl)-9-[(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-[(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 476.95 g/mol, XLogP of 3.41, 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-[(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 2054038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).