1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea

C27H30N6O4 — CID 73147304

About 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea

1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea (PubChem CID 73147304) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea.

Molecular Properties

• Compound Name: 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
• PubChem CID: 73147304
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
• SMILES: CC(=O)c1ccc(NC(=O)NC2COC3C(Nc4nccc(-c5ccc(N(C)C)cc5)n4)COC23)cc1
• InChI: InChI=1S/C27H30N6O4/c1-16(34)17-4-8-19(9-5-17)29-27(35)32-23-15-37-24-22(14-36-25(23)24)31-26-28-13-12-21(30-26)18-6-10-20(11-7-18)33(2)3/h4-13,22-25H,14-15H2,1-3H3,(H,28,30,31)(H2,29,32,35)
• InChIKey: ZFWSHBVSULJHCN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?

The IUPAC name of 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea (CID 73147304) is 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea.

What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?

The canonical SMILES for 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea is CC(=O)c1ccc(NC(=O)NC2COC3C(Nc4nccc(-c5ccc(N(C)C)cc5)n4)COC23)cc1.

What is the InChIKey of 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?

The InChIKey is ZFWSHBVSULJHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-16(34)17-4-8-19(9-5-17)29-27(35)32-23-15-37-24-22(14-36-25(23)24)31-26-28-13-12-21(30-26)18-6-10-20(11-7-18)33(2)3/h4-13,22-25H,14-15H2,1-3H3,(H,28,30,31)(H2,29,32,35).

What are the key properties of 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?

1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea has a molecular weight of 502.58 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea is sourced from PubChem (CID 73147304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).