N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide

C19H22ClN7O3S — CID 53297698

IUPACN'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide
SMILESCc1cc(C)nc(N/C(=N\S(=O)(=O)c2nc(C)c(Cl)c(C)c2C#N)N2CCOCC2)n1
InChIInChI=1S/C19H22ClN7O3S/c1-11-9-12(2)23-18(22-11)25-19(27-5-7-30-8-6-27)26-31(28,29)17-15(10-21)13(3)16(20)14(4)24-17/h9H,5-8H2,1-4H3,(H,22,23,25,26)
InChIKeyZFZYBKJPCAVIKR-UHFFFAOYSA-N
MW463.95 g/mol
LogP2.12
Rot. Bonds3

About N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide

N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide (PubChem CID 53297698) has the molecular formula C19H22ClN7O3S and a molecular weight of 463.95 g/mol. Its IUPAC name is N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide
PubChem CID53297698
Molecular FormulaC19H22ClN7O3S
Molecular Weight463.95 g/mol
Exact Mass463.12
IUPAC NameN'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide
SMILESCc1cc(C)nc(N/C(=N\S(=O)(=O)c2nc(C)c(Cl)c(C)c2C#N)N2CCOCC2)n1
InChIInChI=1S/C19H22ClN7O3S/c1-11-9-12(2)23-18(22-11)25-19(27-5-7-30-8-6-27)26-31(28,29)17-15(10-21)13(3)16(20)14(4)24-17/h9H,5-8H2,1-4H3,(H,22,23,25,26)
InChIKeyZFZYBKJPCAVIKR-UHFFFAOYSA-N
XLogP2.12
TPSA133.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide?
The IUPAC name of N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide (CID 53297698) is N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide.
What is the SMILES notation for N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide?
The canonical SMILES for N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide is Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2nc(C)c(Cl)c(C)c2C#N)N2CCOCC2)n1.
What is the InChIKey of N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide?
The InChIKey is ZFZYBKJPCAVIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O3S/c1-11-9-12(2)23-18(22-11)25-19(27-5-7-30-8-6-27)26-31(28,29)17-15(10-21)13(3)16(20)14(4)24-17/h9H,5-8H2,1-4H3,(H,22,23,25,26).
What are the key properties of N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide?
N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide has a molecular weight of 463.95 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfonyl]-N-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide is sourced from PubChem (CID 53297698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).