phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate

C29H36N4O5S — CID 59380129

About phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate

phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate (PubChem CID 59380129) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
• PubChem CID: 59380129
• Molecular Formula: C29H36N4O5S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.24
• IUPAC Name: phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
• SMILES: C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)C(C)(C)C)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
• InChI: InChI=1S/C29H36N4O5S/c1-20-19-37-17-16-33(20)25-18-24(29(5,6)39(35,36)28(2,3)4)31-26(32-25)21-12-14-22(15-13-21)30-27(34)38-23-10-8-7-9-11-23/h7-15,18,20H,16-17,19H2,1-6H3,(H,30,34)/t20-/m0/s1
• InChIKey: OZZDKMSLWPEOKP-FQEVSTJZSA-N
• XLogP: 5.43
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?

The IUPAC name of phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate (CID 59380129) is phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate.

What is the SMILES notation for phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?

The canonical SMILES for phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate is C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)C(C)(C)C)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1.

What is the InChIKey of phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?

The InChIKey is OZZDKMSLWPEOKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-20-19-37-17-16-33(20)25-18-24(29(5,6)39(35,36)28(2,3)4)31-26(32-25)21-12-14-22(15-13-21)30-27(34)38-23-10-8-7-9-11-23/h7-15,18,20H,16-17,19H2,1-6H3,(H,30,34)/t20-/m0/s1.

What are the key properties of phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate?

phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 552.70 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 59380129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).