2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide

C22H27N3O4S — CID 174204607

IUPAC2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cnc([C@@H]2CC[C@H](C)C2)nc1Oc1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-15-9-10-17(13-15)20-23-14-19(21(26)24-16(2)11-12-30(3,27)28)22(25-20)29-18-7-5-4-6-8-18/h4-8,11-12,14-17H,9-10,13H2,1-3H3,(H,24,26)/b12-11+/t15-,16?,17+/m0/s1
InChIKeyHYRFJRQCCGOZTO-PJCRGOGXSA-N
MW429.54 g/mol
LogP3.85
Rot. Bonds7

About 2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide

2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide (PubChem CID 174204607) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
PubChem CID174204607
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cnc([C@@H]2CC[C@H](C)C2)nc1Oc1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-15-9-10-17(13-15)20-23-14-19(21(26)24-16(2)11-12-30(3,27)28)22(25-20)29-18-7-5-4-6-8-18/h4-8,11-12,14-17H,9-10,13H2,1-3H3,(H,24,26)/b12-11+/t15-,16?,17+/m0/s1
InChIKeyHYRFJRQCCGOZTO-PJCRGOGXSA-N
XLogP3.85
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of 2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide (CID 174204607) is 2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide is CC(/C=C/S(C)(=O)=O)NC(=O)c1cnc([C@@H]2CC[C@H](C)C2)nc1Oc1ccccc1.
What is the InChIKey of 2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is HYRFJRQCCGOZTO-PJCRGOGXSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15-9-10-17(13-15)20-23-14-19(21(26)24-16(2)11-12-30(3,27)28)22(25-20)29-18-7-5-4-6-8-18/h4-8,11-12,14-17H,9-10,13H2,1-3H3,(H,24,26)/b12-11+/t15-,16?,17+/m0/s1.
What are the key properties of 2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 174204607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).