methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate

C27H24F3N5O3 — CID 153393248

About methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate

methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate (PubChem CID 153393248) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate
• PubChem CID: 153393248
• Molecular Formula: C27H24F3N5O3
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.18
• IUPAC Name: methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(CCOc2nc(N)nc(-c3ccc(F)cc3)c2-c2cc(C)nc(C(F)F)c2)cc1
• InChI: InChI=1S/C27H24F3N5O3/c1-15-13-18(14-21(32-15)24(29)30)22-23(17-5-7-19(28)8-6-17)34-26(31)35-25(22)38-12-11-16-3-9-20(10-4-16)33-27(36)37-2/h3-10,13-14,24H,11-12H2,1-2H3,(H,33,36)(H2,31,34,35)
• InChIKey: ZBBRSFDNPXAHLT-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 112.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate (CID 153393248) is methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate is COC(=O)Nc1ccc(CCOc2nc(N)nc(-c3ccc(F)cc3)c2-c2cc(C)nc(C(F)F)c2)cc1.

What is the InChIKey of methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate?

The InChIKey is ZBBRSFDNPXAHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-15-13-18(14-21(32-15)24(29)30)22-23(17-5-7-19(28)8-6-17)34-26(31)35-25(22)38-12-11-16-3-9-20(10-4-16)33-27(36)37-2/h3-10,13-14,24H,11-12H2,1-2H3,(H,33,36)(H2,31,34,35).

What are the key properties of methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate?

methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate has a molecular weight of 523.52 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate is sourced from PubChem (CID 153393248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).