12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one

C22H20N6O2S — CID 86696984

IUPAC12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one
SMILESCOc1ccc(Cn2cc3c(n2)C(=O)CCc2sc(Nc4nccc(C)n4)nc2-3)cc1
InChIInChI=1S/C22H20N6O2S/c1-13-9-10-23-21(24-13)26-22-25-20-16-12-28(11-14-3-5-15(30-2)6-4-14)27-19(16)17(29)7-8-18(20)31-22/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,24,25,26)
InChIKeyQBDLDSHZIAXOLK-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.03
Rot. Bonds5

About 12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one

12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one (PubChem CID 86696984) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one.

Molecular Properties

Compound Name12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one
PubChem CID86696984
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one
SMILESCOc1ccc(Cn2cc3c(n2)C(=O)CCc2sc(Nc4nccc(C)n4)nc2-3)cc1
InChIInChI=1S/C22H20N6O2S/c1-13-9-10-23-21(24-13)26-22-25-20-16-12-28(11-14-3-5-15(30-2)6-4-14)27-19(16)17(29)7-8-18(20)31-22/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,24,25,26)
InChIKeyQBDLDSHZIAXOLK-UHFFFAOYSA-N
XLogP4.03
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one with MolForge

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Related Compounds

12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one
CID 159465069
4-[3-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine
CID 87402568
4-(1-benzyl-3-methylpyrazol-4-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 10292620
2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one
CID 66667493
4-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-3H-1,3-thiazol-2-one
CID 66889076
1-benzyl-3-(4-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 32995513
N-(4-methylpyrimidin-2-yl)-9-(oxan-4-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666867
1-benzyl-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 17426569
4-[3-ethyl-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 87514486
2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one
CID 66667563
5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one
CID 66667363
2-[(4-methoxyphenyl)methyl]-4,5-dihydrobenzo[e]indazole
CID 150946226

Frequently Asked Questions

What is the IUPAC name of 12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one?
The IUPAC name of 12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one (CID 86696984) is 12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one.
What is the SMILES notation for 12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one?
The canonical SMILES for 12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one is COc1ccc(Cn2cc3c(n2)C(=O)CCc2sc(Nc4nccc(C)n4)nc2-3)cc1.
What is the InChIKey of 12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one?
The InChIKey is QBDLDSHZIAXOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-13-9-10-23-21(24-13)26-22-25-20-16-12-28(11-14-3-5-15(30-2)6-4-14)27-19(16)17(29)7-8-18(20)31-22/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,24,25,26).
What are the key properties of 12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one?
12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one has a molecular weight of 432.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one is sourced from PubChem (CID 86696984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).