tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate

C27H33ClFN5O4 — CID 172837816

About tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate (PubChem CID 172837816) has the molecular formula C27H33ClFN5O4 and a molecular weight of 546.04 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate
• PubChem CID: 172837816
• Molecular Formula: C27H33ClFN5O4
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.22
• IUPAC Name: tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate
• SMILES: Cc1ccc(Nc2c(F)ccc([C@]3(C)CC(=O)N(C4CCOCC4)C(NC(=O)OC(C)(C)C)=N3)c2Cl)cn1
• InChI: InChI=1S/C27H33ClFN5O4/c1-16-6-7-17(15-30-16)31-23-20(29)9-8-19(22(23)28)27(5)14-21(35)34(18-10-12-37-13-11-18)24(33-27)32-25(36)38-26(2,3)4/h6-9,15,18,31H,10-14H2,1-5H3,(H,32,33,36)/t27-/m0/s1
• InChIKey: WJVKCYKAZDEOJY-MHZLTWQESA-N
• XLogP: 5.43
• TPSA: 105.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate (CID 172837816) is tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate is Cc1ccc(Nc2c(F)ccc([C@]3(C)CC(=O)N(C4CCOCC4)C(NC(=O)OC(C)(C)C)=N3)c2Cl)cn1.

What is the InChIKey of tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate?

The InChIKey is WJVKCYKAZDEOJY-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33ClFN5O4/c1-16-6-7-17(15-30-16)31-23-20(29)9-8-19(22(23)28)27(5)14-21(35)34(18-10-12-37-13-11-18)24(33-27)32-25(36)38-26(2,3)4/h6-9,15,18,31H,10-14H2,1-5H3,(H,32,33,36)/t27-/m0/s1.

What are the key properties of tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate?

tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate has a molecular weight of 546.04 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S)-4-[2-chloro-4-fluoro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 172837816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).