N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide

C26H22N6OS — CID 135544715

IUPACN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide
SMILESCc1cc(C)nc(/N=C(\NC(=O)N2c3ccccc3Sc3ccccc32)Nc2ccccc2)n1
InChIInChI=1S/C26H22N6OS/c1-17-16-18(2)28-24(27-17)30-25(29-19-10-4-3-5-11-19)31-26(33)32-20-12-6-8-14-22(20)34-23-15-9-7-13-21(23)32/h3-16H,1-2H3,(H2,27,28,29,30,31,33)
InChIKeyRYLRKPUFUBTETO-UHFFFAOYSA-N
MW466.57 g/mol
LogP6.21
Rot. Bonds2

About N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide

N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide (PubChem CID 135544715) has the molecular formula C26H22N6OS and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide
PubChem CID135544715
Molecular FormulaC26H22N6OS
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC NameN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide
SMILESCc1cc(C)nc(/N=C(\NC(=O)N2c3ccccc3Sc3ccccc32)Nc2ccccc2)n1
InChIInChI=1S/C26H22N6OS/c1-17-16-18(2)28-24(27-17)30-25(29-19-10-4-3-5-11-19)31-26(33)32-20-12-6-8-14-22(20)34-23-15-9-7-13-21(23)32/h3-16H,1-2H3,(H2,27,28,29,30,31,33)
InChIKeyRYLRKPUFUBTETO-UHFFFAOYSA-N
XLogP6.21
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide?
The IUPAC name of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide (CID 135544715) is N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide.
What is the SMILES notation for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide?
The canonical SMILES for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide is Cc1cc(C)nc(/N=C(\NC(=O)N2c3ccccc3Sc3ccccc32)Nc2ccccc2)n1.
What is the InChIKey of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide?
The InChIKey is RYLRKPUFUBTETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS/c1-17-16-18(2)28-24(27-17)30-25(29-19-10-4-3-5-11-19)31-26(33)32-20-12-6-8-14-22(20)34-23-15-9-7-13-21(23)32/h3-16H,1-2H3,(H2,27,28,29,30,31,33).
What are the key properties of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide?
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 6.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]phenothiazine-10-carboxamide is sourced from PubChem (CID 135544715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).