5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid

C19H22FN3O5 — CID 11886624

IUPAC5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C19H22FN3O5/c1-19(2,10-15(25)26)9-14(24)22-8-7-13-16(22)17(27)23(18(28)21-13)12-5-3-11(20)4-6-12/h3-6,13,16H,7-10H2,1-2H3,(H,21,28)(H,25,26)/t13-,16+/m1/s1
InChIKeyZMFIXIPKIPAGKH-CJNGLKHVSA-N
MW391.40 g/mol
LogP1.74
Rot. Bonds5

About 5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 11886624) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is 5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID11886624
Molecular FormulaC19H22FN3O5
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C19H22FN3O5/c1-19(2,10-15(25)26)9-14(24)22-8-7-13-16(22)17(27)23(18(28)21-13)12-5-3-11(20)4-6-12/h3-6,13,16H,7-10H2,1-2H3,(H,21,28)(H,25,26)/t13-,16+/m1/s1
InChIKeyZMFIXIPKIPAGKH-CJNGLKHVSA-N
XLogP1.74
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

1-((4-((((3-isopropyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)carbonyl)amino)methyl)piperidin-1-yl)methyl)cyclobutanecarboxylic acid
CID 11661892
(4aS,7aR)-5-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156680
(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156685
2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7156706
(4aS,7aR)-5-(cyclobutanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7165052
(4aS,7aR)-5-(2,2-dimethylpropanoyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11887630
3-(2,5-Dioxo-1-phenylimidazolidin-4-yl)propanoic acid
CID 4466799
2-[1-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7156591
2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7156624
5-[(4aS,7aR)-2,4-dioxo-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 11911671
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959689
2-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
CID 7156702

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 11886624) is 5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.
What is the InChIKey of 5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ZMFIXIPKIPAGKH-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H22FN3O5/c1-19(2,10-15(25)26)9-14(24)22-8-7-13-16(22)17(27)23(18(28)21-13)12-5-3-11(20)4-6-12/h3-6,13,16H,7-10H2,1-2H3,(H,21,28)(H,25,26)/t13-,16+/m1/s1.
What are the key properties of 5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 391.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 11886624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).