1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol

C19H20N4O2 — CID 123868852

About 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol

1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 123868852) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol
• PubChem CID: 123868852
• Molecular Formula: C19H20N4O2
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.16
• IUPAC Name: 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol
• SMILES: CC1(Oc2ccc3c(c2)C(c2cc(N4CCC(O)C4)ncn2)=N3)CC1
• InChI: InChI=1S/C19H20N4O2/c1-19(5-6-19)25-13-2-3-15-14(8-13)18(22-15)16-9-17(21-11-20-16)23-7-4-12(24)10-23/h2-3,8-9,11-12,24H,4-7,10H2,1H3
• InChIKey: GBQLHVUBKSELBD-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.40
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol?

The IUPAC name of 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol (CID 123868852) is 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol?

The canonical SMILES for 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol is CC1(Oc2ccc3c(c2)C(c2cc(N4CCC(O)C4)ncn2)=N3)CC1.

What is the InChIKey of 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol?

The InChIKey is GBQLHVUBKSELBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-19(5-6-19)25-13-2-3-15-14(8-13)18(22-15)16-9-17(21-11-20-16)23-7-4-12(24)10-23/h2-3,8-9,11-12,24H,4-7,10H2,1H3.

What are the key properties of 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol?

1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 336.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 123868852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).