1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

C19H22FN3O3S — CID 154565237

IUPAC1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCCN(S(=O)(=O)c2cc(F)ccc2C)C1
InChIInChI=1S/C19H22FN3O3S/c1-12-4-5-14(20)10-16(12)27(25,26)23-9-3-7-19(11-23)8-6-15-17(19)21-13(2)22-18(15)24/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,22,24)
InChIKeyGIOTWEMBRXFFOZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.19
Rot. Bonds2

About 1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one

1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 154565237) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID154565237
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCCN(S(=O)(=O)c2cc(F)ccc2C)C1
InChIInChI=1S/C19H22FN3O3S/c1-12-4-5-14(20)10-16(12)27(25,26)23-9-3-7-19(11-23)8-6-15-17(19)21-13(2)22-18(15)24/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,22,24)
InChIKeyGIOTWEMBRXFFOZ-UHFFFAOYSA-N
XLogP2.19
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 99935821
2-[[1-[2-(Trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135719652
Rel-(6R,9S)-11-[(2-ethylphenyl)sulfonyl]-2-methyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4(3H)-one
CID 137256782
2,4-dimethyl-5-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyrimidin-6-one
CID 135879222
2-[1-(4-Fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796279
2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850599
2-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850600
13-[(4-Fluorophenyl)sulfonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.0~3,8~]trideca-3(8),4-dien-7-one
CID 137256759
Rel-(6R,9S)-11-[(2,4-difluorophenyl)sulfonyl]-2-methyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4(3H)-one
CID 137256767
1'-[(4-fluorobenzyl)sulfonyl]-2-methyl-5,6-dihydrospiro[cyclopenta[d]pyrimidine-7,3'-piperidin]-4(3H)-one
CID 154569327
1'-[3-(2,4-difluorophenyl)propanoyl]-2-methyl-5,6-dihydrospiro[cyclopenta[d]pyrimidine-7,4'-piperidin]-4(3H)-one
CID 155495024
2-amino-1'-[(2-fluorophenyl)sulfonyl]-5,6-dihydrospiro[cyclopenta[d]pyrimidine-7,4'-piperidin]-4(3H)-one
CID 155503804

Frequently Asked Questions

What is the IUPAC name of 1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 154565237) is 1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is Cc1nc2c(c(=O)[nH]1)CCC21CCCN(S(=O)(=O)c2cc(F)ccc2C)C1.
What is the InChIKey of 1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is GIOTWEMBRXFFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-12-4-5-14(20)10-16(12)27(25,26)23-9-3-7-19(11-23)8-6-15-17(19)21-13(2)22-18(15)24/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,22,24).
What are the key properties of 1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 391.47 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(5-fluoro-2-methylphenyl)sulfonyl-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 154565237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).