10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C32H32ClN7O5S — CID 154589000

IUPAC10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCOc1ccc(CN(Cc2ccc(OC)c(OC)c2)c2nccc(Cn3ncc4c5sc(CCl)nc5n(C)c4c3=O)n2)cc1OC
InChIInChI=1S/C32H32ClN7O5S/c1-38-28-22(29-30(38)37-27(14-33)46-29)15-35-40(31(28)41)18-21-10-11-34-32(36-21)39(16-19-6-8-23(42-2)25(12-19)44-4)17-20-7-9-24(43-3)26(13-20)45-5/h6-13,15H,14,16-18H2,1-5H3
InChIKeyUCJMDQCXQHZDJQ-UHFFFAOYSA-N
MW662.17 g/mol
LogP5.16
Rot. Bonds12

About 10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 154589000) has the molecular formula C32H32ClN7O5S and a molecular weight of 662.17 g/mol. Its IUPAC name is 10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID154589000
Molecular FormulaC32H32ClN7O5S
Molecular Weight662.17 g/mol
Exact Mass661.19
IUPAC Name10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCOc1ccc(CN(Cc2ccc(OC)c(OC)c2)c2nccc(Cn3ncc4c5sc(CCl)nc5n(C)c4c3=O)n2)cc1OC
InChIInChI=1S/C32H32ClN7O5S/c1-38-28-22(29-30(38)37-27(14-33)46-29)15-35-40(31(28)41)18-21-10-11-34-32(36-21)39(16-19-6-8-23(42-2)25(12-19)44-4)17-20-7-9-24(43-3)26(13-20)45-5/h6-13,15H,14,16-18H2,1-5H3
InChIKeyUCJMDQCXQHZDJQ-UHFFFAOYSA-N
XLogP5.16
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.17
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 154589000) is 10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is COc1ccc(CN(Cc2ccc(OC)c(OC)c2)c2nccc(Cn3ncc4c5sc(CCl)nc5n(C)c4c3=O)n2)cc1OC.
What is the InChIKey of 10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is UCJMDQCXQHZDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN7O5S/c1-38-28-22(29-30(38)37-27(14-33)46-29)15-35-40(31(28)41)18-21-10-11-34-32(36-21)39(16-19-6-8-23(42-2)25(12-19)44-4)17-20-7-9-24(43-3)26(13-20)45-5/h6-13,15H,14,16-18H2,1-5H3.
What are the key properties of 10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 662.17 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 154589000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).