methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

C24H21N5O4S — CID 175143076

IUPACmethyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
SMILESCOC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1cnc(Oc2ccccc2)nc1C
InChIInChI=1S/C24H21N5O4S/c1-11-14(10-28-23(29-11)33-12-6-4-3-5-7-12)24(27)13-8-9-15(25)19-16(13)17(18(26)21(24)30)20(34-19)22(31)32-2/h3-10,18H,25-27H2,1-2H3
InChIKeyCSAJFTPXBXJLJH-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.95
Rot. Bonds4

About methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (PubChem CID 175143076) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
PubChem CID175143076
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Namemethyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
SMILESCOC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1cnc(Oc2ccccc2)nc1C
InChIInChI=1S/C24H21N5O4S/c1-11-14(10-28-23(29-11)33-12-6-4-3-5-7-12)24(27)13-8-9-15(25)19-16(13)17(18(26)21(24)30)20(34-19)22(31)32-2/h3-10,18H,25-27H2,1-2H3
InChIKeyCSAJFTPXBXJLJH-UHFFFAOYSA-N
XLogP2.95
TPSA156.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The IUPAC name of methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (CID 175143076) is methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.
What is the SMILES notation for methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The canonical SMILES for methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is COC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1cnc(Oc2ccccc2)nc1C.
What is the InChIKey of methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The InChIKey is CSAJFTPXBXJLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-11-14(10-28-23(29-11)33-12-6-4-3-5-7-12)24(27)13-8-9-15(25)19-16(13)17(18(26)21(24)30)20(34-19)22(31)32-2/h3-10,18H,25-27H2,1-2H3.
What are the key properties of methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate has a molecular weight of 475.53 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is sourced from PubChem (CID 175143076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).