2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide

C19H26FN3O4S — CID 170718098

IUPAC2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CC2)nc1O[C@@H]1CCCC[C@H]1F
InChIInChI=1S/C19H26FN3O4S/c1-12(9-10-28(2,25)26)22-18(24)14-11-21-17(13-7-8-13)23-19(14)27-16-6-4-3-5-15(16)20/h9-13,15-16H,3-8H2,1-2H3,(H,22,24)/b10-9+/t12-,15+,16+/m0/s1
InChIKeyIEEXBTHYQKVHHJ-DQIBCBDTSA-N
MW411.50 g/mol
LogP2.69
Rot. Bonds7

About 2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide

2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (PubChem CID 170718098) has the molecular formula C19H26FN3O4S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
PubChem CID170718098
Molecular FormulaC19H26FN3O4S
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC Name2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CC2)nc1O[C@@H]1CCCC[C@H]1F
InChIInChI=1S/C19H26FN3O4S/c1-12(9-10-28(2,25)26)22-18(24)14-11-21-17(13-7-8-13)23-19(14)27-16-6-4-3-5-15(16)20/h9-13,15-16H,3-8H2,1-2H3,(H,22,24)/b10-9+/t12-,15+,16+/m0/s1
InChIKeyIEEXBTHYQKVHHJ-DQIBCBDTSA-N
XLogP2.69
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (CID 170718098) is 2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is C[C@@H](/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CC2)nc1O[C@@H]1CCCC[C@H]1F.
What is the InChIKey of 2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The InChIKey is IEEXBTHYQKVHHJ-DQIBCBDTSA-N. The full InChI is InChI=1S/C19H26FN3O4S/c1-12(9-10-28(2,25)26)22-18(24)14-11-21-17(13-7-8-13)23-19(14)27-16-6-4-3-5-15(16)20/h9-13,15-16H,3-8H2,1-2H3,(H,22,24)/b10-9+/t12-,15+,16+/m0/s1.
What are the key properties of 2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 170718098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).