benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate

C31H37ClF2N4O5 — CID 172828347

About benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate

benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate (PubChem CID 172828347) has the molecular formula C31H37ClF2N4O5 and a molecular weight of 619.11 g/mol. Its IUPAC name is benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
• PubChem CID: 172828347
• Molecular Formula: C31H37ClF2N4O5
• Molecular Weight: 619.11 g/mol
• Exact Mass: 618.24
• IUPAC Name: benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
• SMILES: CC1CC(N2C(=O)C[C@@](C)(c3cccc(NC(=O)OCc4ccccc4)c3Cl)N=C2NC(=O)OC(C)(C)C)CCC1(F)F
• InChI: InChI=1S/C31H37ClF2N4O5/c1-19-16-21(14-15-31(19,33)34)38-24(39)17-30(5,37-26(38)36-28(41)43-29(2,3)4)22-12-9-13-23(25(22)32)35-27(40)42-18-20-10-7-6-8-11-20/h6-13,19,21H,14-18H2,1-5H3,(H,35,40)(H,36,37,41)/t19?,21?,30-/m0/s1
• InChIKey: VEHMFMNOHDRERP-BFEYXKIFSA-N
• XLogP: 7.24
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.11
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate?

The IUPAC name of benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate (CID 172828347) is benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate.

What is the SMILES notation for benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate?

The canonical SMILES for benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate is CC1CC(N2C(=O)C[C@@](C)(c3cccc(NC(=O)OCc4ccccc4)c3Cl)N=C2NC(=O)OC(C)(C)C)CCC1(F)F.

What is the InChIKey of benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate?

The InChIKey is VEHMFMNOHDRERP-BFEYXKIFSA-N. The full InChI is InChI=1S/C31H37ClF2N4O5/c1-19-16-21(14-15-31(19,33)34)38-24(39)17-30(5,37-26(38)36-28(41)43-29(2,3)4)22-12-9-13-23(25(22)32)35-27(40)42-18-20-10-7-6-8-11-20/h6-13,19,21H,14-18H2,1-5H3,(H,35,40)(H,36,37,41)/t19?,21?,30-/m0/s1.

What are the key properties of benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate?

benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate has a molecular weight of 619.11 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-chloro-3-[(4S)-1-(4,4-difluoro-3-methylcyclohexyl)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 172828347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).