11-(3,4-dimethylphenyl)-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

C26H22N4O3S — CID 4293590

IUPAC11-(3,4-dimethylphenyl)-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
SMILESCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5ccccc5n3)c2=O)CCC4)cc1C
InChIInChI=1S/C26H22N4O3S/c1-15-9-10-18(12-16(15)2)30-24(32)23-19-6-5-7-20(19)34-25(23)29(26(30)33)14-17-13-22(31)28-11-4-3-8-21(28)27-17/h3-4,8-13H,5-7,14H2,1-2H3
InChIKeyXBPPIZCVJOOGAQ-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.38
Rot. Bonds3

About 11-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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 4293590) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 11-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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 CID4293590
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name11-(3,4-dimethylphenyl)-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
SMILESCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5ccccc5n3)c2=O)CCC4)cc1C
InChIInChI=1S/C26H22N4O3S/c1-15-9-10-18(12-16(15)2)30-24(32)23-19-6-5-7-20(19)34-25(23)29(26(30)33)14-17-13-22(31)28-11-4-3-8-21(28)27-17/h3-4,8-13H,5-7,14H2,1-2H3
InChIKeyXBPPIZCVJOOGAQ-UHFFFAOYSA-N
XLogP3.38
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(3,4-dimethylphenyl)-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 with MolForge

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Related Compounds

2-[3-(4-ethylphenyl)-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]-N,N-dipropylacetamide
CID 15989194
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-(4-methylphenyl)-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 4057687
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-(1,3-diketo-2-phenyl-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-4-yl)-N,N-diethyl-acetamide
CID 9550832
N-(3,4-dimethylphenyl)-N,3-dimethyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017773
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-(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-ethylphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 15989167
3-(4-ethylphenyl)-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 2134920
10-[4-(2,3-Dimethylphenyl)piperazine-1-carbonyl]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 9550247

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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 4293590) is 11-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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 Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5ccccc5n3)c2=O)CCC4)cc1C.
What is the InChIKey of 11-(3,4-dimethylphenyl)-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 XBPPIZCVJOOGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-15-9-10-18(12-16(15)2)30-24(32)23-19-6-5-7-20(19)34-25(23)29(26(30)33)14-17-13-22(31)28-11-4-3-8-21(28)27-17/h3-4,8-13H,5-7,14H2,1-2H3.
What are the key properties of 11-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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 470.55 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethylphenyl)-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 4293590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).