naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate

C36H38FN5O3 — CID 11786799

About naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate

naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate (PubChem CID 11786799) has the molecular formula C36H38FN5O3 and a molecular weight of 607.73 g/mol. Its IUPAC name is naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

• Compound Name: naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
• PubChem CID: 11786799
• Molecular Formula: C36H38FN5O3
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.30
• IUPAC Name: naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
• SMILES: CCN(CC)CCCOc1ccc(Nc2nccc(N(C(=O)Oc3ccc4ccccc4c3)c3c(C)cccc3C)n2)cc1F
• InChI: InChI=1S/C36H38FN5O3/c1-5-41(6-2)21-10-22-44-32-18-16-29(24-31(32)37)39-35-38-20-19-33(40-35)42(34-25(3)11-9-12-26(34)4)36(43)45-30-17-15-27-13-7-8-14-28(27)23-30/h7-9,11-20,23-24H,5-6,10,21-22H2,1-4H3,(H,38,39,40)
• InChIKey: JAVDHNOFNBIPBH-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

The IUPAC name of naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate (CID 11786799) is naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate.

What is the SMILES notation for naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

The canonical SMILES for naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate is CCN(CC)CCCOc1ccc(Nc2nccc(N(C(=O)Oc3ccc4ccccc4c3)c3c(C)cccc3C)n2)cc1F.

What is the InChIKey of naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

The InChIKey is JAVDHNOFNBIPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O3/c1-5-41(6-2)21-10-22-44-32-18-16-29(24-31(32)37)39-35-38-20-19-33(40-35)42(34-25(3)11-9-12-26(34)4)36(43)45-30-17-15-27-13-7-8-14-28(27)23-30/h7-9,11-20,23-24H,5-6,10,21-22H2,1-4H3,(H,38,39,40).

What are the key properties of naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 607.73 g/mol, XLogP of 8.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-yl N-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 11786799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).