N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

C20H21F2N3O3S — CID 176965536

IUPACN-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
SMILESC[S@](=O)/C=C/C(NC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1)C1CC1
InChIInChI=1S/C20H21F2N3O3S/c1-20(21,22)19-23-12-15(18(25-19)28-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-29(2)27/h3-7,10-13,16H,8-9H2,1-2H3,(H,24,26)/b11-10+/t16?,29-/m0/s1
InChIKeyIJHQYRFUDRQREG-AORFMXPZSA-N
MW421.47 g/mol
LogP3.78
Rot. Bonds8

About N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide (PubChem CID 176965536) has the molecular formula C20H21F2N3O3S and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
PubChem CID176965536
Molecular FormulaC20H21F2N3O3S
Molecular Weight421.47 g/mol
Exact Mass421.13
IUPAC NameN-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
SMILESC[S@](=O)/C=C/C(NC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1)C1CC1
InChIInChI=1S/C20H21F2N3O3S/c1-20(21,22)19-23-12-15(18(25-19)28-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-29(2)27/h3-7,10-13,16H,8-9H2,1-2H3,(H,24,26)/b11-10+/t16?,29-/m0/s1
InChIKeyIJHQYRFUDRQREG-AORFMXPZSA-N
XLogP3.78
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide (CID 176965536) is N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide is C[S@](=O)/C=C/C(NC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1)C1CC1.
What is the InChIKey of N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is IJHQYRFUDRQREG-AORFMXPZSA-N. The full InChI is InChI=1S/C20H21F2N3O3S/c1-20(21,22)19-23-12-15(18(25-19)28-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-29(2)27/h3-7,10-13,16H,8-9H2,1-2H3,(H,24,26)/b11-10+/t16?,29-/m0/s1.
What are the key properties of N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 176965536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).