2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide

C21H24N4O2S — CID 170718291

IUPAC2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
SMILESCS/C=C/C(NC(=O)c1cnc(N2CCC2)nc1Oc1ccccc1)C1CC1
InChIInChI=1S/C21H24N4O2S/c1-28-13-10-18(15-8-9-15)23-19(26)17-14-22-21(25-11-5-12-25)24-20(17)27-16-6-3-2-4-7-16/h2-4,6-7,10,13-15,18H,5,8-9,11-12H2,1H3,(H,23,26)/b13-10+
InChIKeyJIGDRWIHNWUCHT-JLHYYAGUSA-N
MW396.52 g/mol
LogP3.86
Rot. Bonds8

About 2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide

2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide (PubChem CID 170718291) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
PubChem CID170718291
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
SMILESCS/C=C/C(NC(=O)c1cnc(N2CCC2)nc1Oc1ccccc1)C1CC1
InChIInChI=1S/C21H24N4O2S/c1-28-13-10-18(15-8-9-15)23-19(26)17-14-22-21(25-11-5-12-25)24-20(17)27-16-6-3-2-4-7-16/h2-4,6-7,10,13-15,18H,5,8-9,11-12H2,1H3,(H,23,26)/b13-10+
InChIKeyJIGDRWIHNWUCHT-JLHYYAGUSA-N
XLogP3.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of 2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide (CID 170718291) is 2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for 2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide is CS/C=C/C(NC(=O)c1cnc(N2CCC2)nc1Oc1ccccc1)C1CC1.
What is the InChIKey of 2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is JIGDRWIHNWUCHT-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-28-13-10-18(15-8-9-15)23-19(26)17-14-22-21(25-11-5-12-25)24-20(17)27-16-6-3-2-4-7-16/h2-4,6-7,10,13-15,18H,5,8-9,11-12H2,1H3,(H,23,26)/b13-10+.
What are the key properties of 2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide?
2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 170718291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).