(E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C20H19N5O3S — CID 71466551

IUPAC(E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCN(C)c1ncc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1
InChIInChI=1S/C20H19N5O3S/c1-25(2)20-22-13-18(14-23-20)29(27,28)17-8-6-16(7-9-17)24-19(26)10-5-15-4-3-11-21-12-15/h3-14H,1-2H3,(H,24,26)/b10-5+
InChIKeyZRQUTWPUKQWGTC-BJMVGYQFSA-N
MW409.47 g/mol
LogP2.42
Rot. Bonds6

About (E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 71466551) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is (E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID71466551
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name(E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCN(C)c1ncc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1
InChIInChI=1S/C20H19N5O3S/c1-25(2)20-22-13-18(14-23-20)29(27,28)17-8-6-16(7-9-17)24-19(26)10-5-15-4-3-11-21-12-15/h3-14H,1-2H3,(H,24,26)/b10-5+
InChIKeyZRQUTWPUKQWGTC-BJMVGYQFSA-N
XLogP2.42
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 71466551) is (E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is CN(C)c1ncc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1.
What is the InChIKey of (E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ZRQUTWPUKQWGTC-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-25(2)20-22-13-18(14-23-20)29(27,28)17-8-6-16(7-9-17)24-19(26)10-5-15-4-3-11-21-12-15/h3-14H,1-2H3,(H,24,26)/b10-5+.
What are the key properties of (E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 409.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(dimethylamino)pyrimidin-5-yl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 71466551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).