5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

C18H22FN3O3 — CID 78454455

IUPAC5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(=O)N1CCC2C1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C18H22FN3O3/c1-11(2)22-17(24)16-15(7-8-20(16)12(3)23)21(18(22)25)10-13-5-4-6-14(19)9-13/h4-6,9,11,15-16H,7-8,10H2,1-3H3
InChIKeyVMFFMDLPVPFDPI-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.99
Rot. Bonds3

About 5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 78454455) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID78454455
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(=O)N1CCC2C1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C18H22FN3O3/c1-11(2)22-17(24)16-15(7-8-20(16)12(3)23)21(18(22)25)10-13-5-4-6-14(19)9-13/h4-6,9,11,15-16H,7-8,10H2,1-3H3
InChIKeyVMFFMDLPVPFDPI-UHFFFAOYSA-N
XLogP1.99
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 78454455) is 5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is CC(=O)N1CCC2C1C(=O)N(C(C)C)C(=O)N2Cc1cccc(F)c1.
What is the InChIKey of 5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VMFFMDLPVPFDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-11(2)22-17(24)16-15(7-8-20(16)12(3)23)21(18(22)25)10-13-5-4-6-14(19)9-13/h4-6,9,11,15-16H,7-8,10H2,1-3H3.
What are the key properties of 5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 347.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 78454455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).