6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one

C23H19Cl2N5O3S — CID 86297202

IUPAC6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
SMILESO=c1c2cnc(Nc3ccc(N4CCS(=O)(=O)CC4)cc3)nc2ccn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C23H19Cl2N5O3S/c24-18-2-1-3-19(25)21(18)30-9-8-20-17(22(30)31)14-26-23(28-20)27-15-4-6-16(7-5-15)29-10-12-34(32,33)13-11-29/h1-9,14H,10-13H2,(H,26,27,28)
InChIKeyQGRUBCQWGRBRBF-UHFFFAOYSA-N
MW516.41 g/mol
LogP4.07
Rot. Bonds4

About 6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 86297202) has the molecular formula C23H19Cl2N5O3S and a molecular weight of 516.41 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
PubChem CID86297202
Molecular FormulaC23H19Cl2N5O3S
Molecular Weight516.41 g/mol
Exact Mass515.06
IUPAC Name6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
SMILESO=c1c2cnc(Nc3ccc(N4CCS(=O)(=O)CC4)cc3)nc2ccn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C23H19Cl2N5O3S/c24-18-2-1-3-19(25)21(18)30-9-8-20-17(22(30)31)14-26-23(28-20)27-15-4-6-16(7-5-15)29-10-12-34(32,33)13-11-29/h1-9,14H,10-13H2,(H,26,27,28)
InChIKeyQGRUBCQWGRBRBF-UHFFFAOYSA-N
XLogP4.07
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one (CID 86297202) is 6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one is O=c1c2cnc(Nc3ccc(N4CCS(=O)(=O)CC4)cc3)nc2ccn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is QGRUBCQWGRBRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O3S/c24-18-2-1-3-19(25)21(18)30-9-8-20-17(22(30)31)14-26-23(28-20)27-15-4-6-16(7-5-15)29-10-12-34(32,33)13-11-29/h1-9,14H,10-13H2,(H,26,27,28).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?
6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 516.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 86297202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).