2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C18H18FN3O4 — CID 24665010

About 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 24665010) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
• PubChem CID: 24665010
• Molecular Formula: C18H18FN3O4
• Molecular Weight: 359.36 g/mol
• Exact Mass: 359.13
• IUPAC Name: 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
• SMILES: N#Cc1c2n(c(=O)n(CC(O)COCc3ccccc3F)c1=O)CCC2
• InChI: InChI=1S/C18H18FN3O4/c19-15-5-2-1-4-12(15)10-26-11-13(23)9-22-17(24)14(8-20)16-6-3-7-21(16)18(22)25/h1-2,4-5,13,23H,3,6-7,9-11H2
• InChIKey: SLSAWBHPNDLIKM-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.36
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The IUPAC name of 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 24665010) is 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is N#Cc1c2n(c(=O)n(CC(O)COCc3ccccc3F)c1=O)CCC2.

What is the InChIKey of 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The InChIKey is SLSAWBHPNDLIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c19-15-5-2-1-4-12(15)10-26-11-13(23)9-22-17(24)14(8-20)16-6-3-7-21(16)18(22)25/h1-2,4-5,13,23H,3,6-7,9-11H2.

What are the key properties of 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 359.36 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 24665010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).