4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine

C20H19N5S — CID 5199105

IUPAC4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine
SMILESCC(=NNc1nc(C)cc(C)n1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C20H19N5S/c1-12-10-13(2)22-20(21-12)25-24-14(3)15-8-9-19-17(11-15)23-16-6-4-5-7-18(16)26-19/h4-11,23H,1-3H3,(H,21,22,25)
InChIKeyNOHASVSMAHSXMD-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.14
Rot. Bonds3

About 4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine

4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine (PubChem CID 5199105) has the molecular formula C20H19N5S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine
PubChem CID5199105
Molecular FormulaC20H19N5S
Molecular Weight361.47 g/mol
Exact Mass361.14
IUPAC Name4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine
SMILESCC(=NNc1nc(C)cc(C)n1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C20H19N5S/c1-12-10-13(2)22-20(21-12)25-24-14(3)15-8-9-19-17(11-15)23-16-6-4-5-7-18(16)26-19/h4-11,23H,1-3H3,(H,21,22,25)
InChIKeyNOHASVSMAHSXMD-UHFFFAOYSA-N
XLogP5.14
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine (CID 5199105) is 4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine is CC(=NNc1nc(C)cc(C)n1)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine?
The InChIKey is NOHASVSMAHSXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5S/c1-12-10-13(2)22-20(21-12)25-24-14(3)15-8-9-19-17(11-15)23-16-6-4-5-7-18(16)26-19/h4-11,23H,1-3H3,(H,21,22,25).
What are the key properties of 4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine?
4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine has a molecular weight of 361.47 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 5199105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).