5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

C24H26FN3O3S — CID 78452104

IUPAC5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1C2C(CCN2C(=O)C2CCCCC2)N(Cc2cccs2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C24H26FN3O3S/c25-17-8-4-9-18(14-17)28-23(30)21-20(27(24(28)31)15-19-10-5-13-32-19)11-12-26(21)22(29)16-6-2-1-3-7-16/h4-5,8-10,13-14,16,20-21H,1-3,6-7,11-12,15H2
InChIKeyKMPAIJDJUWNGMW-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.41
Rot. Bonds4

About 5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 78452104) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID78452104
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1C2C(CCN2C(=O)C2CCCCC2)N(Cc2cccs2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C24H26FN3O3S/c25-17-8-4-9-18(14-17)28-23(30)21-20(27(24(28)31)15-19-10-5-13-32-19)11-12-26(21)22(29)16-6-2-1-3-7-16/h4-5,8-10,13-14,16,20-21H,1-3,6-7,11-12,15H2
InChIKeyKMPAIJDJUWNGMW-UHFFFAOYSA-N
XLogP4.41
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73133540
2-[2-[(4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethoxy]acetate
CID 7142959
5-(cyclopropanecarbonyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454442
(4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156453
(4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156691
N-(3-fluorophenyl)-2-[(4R)-1-(3-methoxyphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetamide
CID 41284920
(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163161894
(4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163171311
5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454455
(4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 162807652
2-[1-(3-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-phenylacetamide
CID 19584942
(4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11884488

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 78452104) is 5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is O=C1C2C(CCN2C(=O)C2CCCCC2)N(Cc2cccs2)C(=O)N1c1cccc(F)c1.
What is the InChIKey of 5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is KMPAIJDJUWNGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c25-17-8-4-9-18(14-17)28-23(30)21-20(27(24(28)31)15-19-10-5-13-32-19)11-12-26(21)22(29)16-6-2-1-3-7-16/h4-5,8-10,13-14,16,20-21H,1-3,6-7,11-12,15H2.
What are the key properties of 5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 455.56 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 78452104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).