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

C26H30N4O5S — CID 59379977

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

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate (PubChem CID 59379977) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
• PubChem CID: 59379977
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
• SMILES: C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
• InChI: InChI=1S/C26H30N4O5S/c1-18-17-34-15-14-30(18)23-16-22(26(2,3)36(4,32)33)28-24(29-23)19-10-12-20(13-11-19)27-25(31)35-21-8-6-5-7-9-21/h5-13,16,18H,14-15,17H2,1-4H3,(H,27,31)/t18-/m0/s1
• InChIKey: ZNMHCRCSAMGUBS-SFHVURJKSA-N
• XLogP: 4.26
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate (CID 59379977) is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate.

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

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

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

The InChIKey is ZNMHCRCSAMGUBS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-18-17-34-15-14-30(18)23-16-22(26(2,3)36(4,32)33)28-24(29-23)19-10-12-20(13-11-19)27-25(31)35-21-8-6-5-7-9-21/h5-13,16,18H,14-15,17H2,1-4H3,(H,27,31)/t18-/m0/s1.

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

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 510.62 g/mol, XLogP of 4.26, 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-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 59379977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).