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

C30H31N5O5S — CID 59379979

IUPACphenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)c2ccccn2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
InChIInChI=1S/C30H31N5O5S/c1-21-20-39-18-17-35(21)26-19-25(30(2,3)41(37,38)27-11-7-8-16-31-27)33-28(34-26)22-12-14-23(15-13-22)32-29(36)40-24-9-5-4-6-10-24/h4-16,19,21H,17-18,20H2,1-3H3,(H,32,36)/t21-/m0/s1
InChIKeyDAEYKOOLJNVSKQ-NRFANRHFSA-N
MW573.68 g/mol
LogP5.08
Rot. Bonds7

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

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate (PubChem CID 59379979) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
PubChem CID59379979
Molecular FormulaC30H31N5O5S
Molecular Weight573.68 g/mol
Exact Mass573.20
IUPAC Namephenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)c2ccccn2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
InChIInChI=1S/C30H31N5O5S/c1-21-20-39-18-17-35(21)26-19-25(30(2,3)41(37,38)27-11-7-8-16-31-27)33-28(34-26)22-12-14-23(15-13-22)32-29(36)40-24-9-5-4-6-10-24/h4-16,19,21H,17-18,20H2,1-3H3,(H,32,36)/t21-/m0/s1
InChIKeyDAEYKOOLJNVSKQ-NRFANRHFSA-N
XLogP5.08
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate (CID 59379979) is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate is C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)c2ccccn2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1.
What is the InChIKey of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate?
The InChIKey is DAEYKOOLJNVSKQ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-21-20-39-18-17-35(21)26-19-25(30(2,3)41(37,38)27-11-7-8-16-31-27)33-28(34-26)22-12-14-23(15-13-22)32-29(36)40-24-9-5-4-6-10-24/h4-16,19,21H,17-18,20H2,1-3H3,(H,32,36)/t21-/m0/s1.
What are the key properties of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate?
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 573.68 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 59379979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).