phenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate

C29H29N5O5S — CID 70303176

IUPACphenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
SMILESCC(C)(c1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C29H29N5O5S/c1-29(2,40(36,37)26-10-6-7-15-30-26)24-20-25(34-16-18-38-19-17-34)33-27(32-24)21-11-13-22(14-12-21)31-28(35)39-23-8-4-3-5-9-23/h3-15,20H,16-19H2,1-2H3,(H,31,35)
InChIKeyDZQVSRMLIWIZAM-UHFFFAOYSA-N
MW559.65 g/mol
LogP4.70
Rot. Bonds7

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

phenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate (PubChem CID 70303176) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is phenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
PubChem CID70303176
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC Namephenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
SMILESCC(C)(c1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C29H29N5O5S/c1-29(2,40(36,37)26-10-6-7-15-30-26)24-20-25(34-16-18-38-19-17-34)33-27(32-24)21-11-13-22(14-12-21)31-28(35)39-23-8-4-3-5-9-23/h3-15,20H,16-19H2,1-2H3,(H,31,35)
InChIKeyDZQVSRMLIWIZAM-UHFFFAOYSA-N
XLogP4.70
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 54.70
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-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate (CID 70303176) is phenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate is CC(C)(c1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1)S(=O)(=O)c1ccccn1.
What is the InChIKey of phenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate?
The InChIKey is DZQVSRMLIWIZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-29(2,40(36,37)26-10-6-7-15-30-26)24-20-25(34-16-18-38-19-17-34)33-27(32-24)21-11-13-22(14-12-21)31-28(35)39-23-8-4-3-5-9-23/h3-15,20H,16-19H2,1-2H3,(H,31,35).
What are the key properties of phenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate?
phenyl N-[4-[4-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 559.65 g/mol, XLogP of 4.70, 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-morpholin-4-yl-6-(2-pyridin-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 70303176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).