3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C19H28F3N5O5 — CID 155846010

About 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155846010) has the molecular formula C19H28F3N5O5 and a molecular weight of 463.46 g/mol. Its IUPAC name is 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
• PubChem CID: 155846010
• Molecular Formula: C19H28F3N5O5
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.20
• IUPAC Name: 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CC[C@H]3OCC[C@@]3(CCNC(=O)N(C)C)C2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N5O3.C2HF3O2/c1-21(2)16(23)18-7-5-17-6-9-25-13(17)4-8-22(11-17)14-10-15(24-3)20-12-19-14;3-2(4,5)1(6)7/h10,12-13H,4-9,11H2,1-3H3,(H,18,23);(H,6,7)/t13-,17+;/m1./s1
• InChIKey: ATMFMQGTKJODJK-YNDBEVAQSA-N
• XLogP: 1.77
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155846010) is 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@H]3OCC[C@@]3(CCNC(=O)N(C)C)C2)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The InChIKey is ATMFMQGTKJODJK-YNDBEVAQSA-N. The full InChI is InChI=1S/C17H27N5O3.C2HF3O2/c1-21(2)16(23)18-7-5-17-6-9-25-13(17)4-8-22(11-17)14-10-15(24-3)20-12-19-14;3-2(4,5)1(6)7/h10,12-13H,4-9,11H2,1-3H3,(H,18,23);(H,6,7)/t13-,17+;/m1./s1.

What are the key properties of 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 463.46 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).