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

C25H25Cl3N6OS — CID 138521458

IUPAC7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2Cl)CC1
InChIInChI=1S/C25H25Cl3N6OS/c1-32(2)16-8-10-33(11-9-16)21-7-6-15(12-20(21)28)30-25-29-13-17-23(31-25)36-14-34(24(17)35)22-18(26)4-3-5-19(22)27/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,29,30,31)
InChIKeyAWXGWWIDLWSKJL-UHFFFAOYSA-N
MW563.94 g/mol
LogP6.42
Rot. Bonds5

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

7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138521458) has the molecular formula C25H25Cl3N6OS and a molecular weight of 563.94 g/mol. Its IUPAC name is 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
PubChem CID138521458
Molecular FormulaC25H25Cl3N6OS
Molecular Weight563.94 g/mol
Exact Mass562.09
IUPAC Name7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2Cl)CC1
InChIInChI=1S/C25H25Cl3N6OS/c1-32(2)16-8-10-33(11-9-16)21-7-6-15(12-20(21)28)30-25-29-13-17-23(31-25)36-14-34(24(17)35)22-18(26)4-3-5-19(22)27/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,29,30,31)
InChIKeyAWXGWWIDLWSKJL-UHFFFAOYSA-N
XLogP6.42
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.94
LogP ≤ 56.42
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 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The IUPAC name of 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138521458) is 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.
What is the SMILES notation for 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The canonical SMILES for 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is CN(C)C1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2Cl)CC1.
What is the InChIKey of 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
The InChIKey is AWXGWWIDLWSKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N6OS/c1-32(2)16-8-10-33(11-9-16)21-7-6-15(12-20(21)28)30-25-29-13-17-23(31-25)36-14-34(24(17)35)22-18(26)4-3-5-19(22)27/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,29,30,31).
What are the key properties of 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?
7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 563.94 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138521458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).