3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

C25H26Cl2N6OS — CID 138521410

IUPAC3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1
InChIInChI=1S/C25H26Cl2N6OS/c1-31(2)17-10-12-32(13-11-17)18-8-6-16(7-9-18)29-25-28-14-19-23(30-25)35-15-33(24(19)34)22-20(26)4-3-5-21(22)27/h3-9,14,17H,10-13,15H2,1-2H3,(H,28,29,30)
InChIKeyMTBSLFJKXCAHMD-UHFFFAOYSA-N
MW529.50 g/mol
LogP5.77
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138521410) has the molecular formula C25H26Cl2N6OS and a molecular weight of 529.50 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID138521410
Molecular FormulaC25H26Cl2N6OS
Molecular Weight529.50 g/mol
Exact Mass528.13
IUPAC Name3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1
InChIInChI=1S/C25H26Cl2N6OS/c1-31(2)17-10-12-32(13-11-17)18-8-6-16(7-9-18)29-25-28-14-19-23(30-25)35-15-33(24(19)34)22-20(26)4-3-5-21(22)27/h3-9,14,17H,10-13,15H2,1-2H3,(H,28,29,30)
InChIKeyMTBSLFJKXCAHMD-UHFFFAOYSA-N
XLogP5.77
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138521410) is 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is CN(C)C1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The InChIKey is MTBSLFJKXCAHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6OS/c1-31(2)17-10-12-32(13-11-17)18-8-6-16(7-9-18)29-25-28-14-19-23(30-25)35-15-33(24(19)34)22-20(26)4-3-5-21(22)27/h3-9,14,17H,10-13,15H2,1-2H3,(H,28,29,30).
What are the key properties of 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 529.50 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138521410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).