3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea

C25H29N5O4S — CID 59379934

IUPAC3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C25H29N5O4S/c1-18-16-34-14-13-30(18)23-15-21(17-35(32,33)22-7-5-4-6-8-22)26-24(28-23)19-9-11-20(12-10-19)27-25(31)29(2)3/h4-12,15,18H,13-14,16-17H2,1-3H3,(H,27,31)/t18-/m0/s1
InChIKeyRORFNJNLKMBNGV-SFHVURJKSA-N
MW495.61 g/mol
LogP3.44
Rot. Bonds6

About 3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea

3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea (PubChem CID 59379934) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
PubChem CID59379934
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C25H29N5O4S/c1-18-16-34-14-13-30(18)23-15-21(17-35(32,33)22-7-5-4-6-8-22)26-24(28-23)19-9-11-20(12-10-19)27-25(31)29(2)3/h4-12,15,18H,13-14,16-17H2,1-3H3,(H,27,31)/t18-/m0/s1
InChIKeyRORFNJNLKMBNGV-SFHVURJKSA-N
XLogP3.44
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[4-(cyanomethylsulfonylmethyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 24803174
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 59380116
1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427777
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
CID 59379904
(3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 70843177
1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57462715
phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 88855484
(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462632
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine
CID 141203775
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1,3-thiazol-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57462620

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea (CID 59379934) is 3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea is C[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccc(NC(=O)N(C)C)cc2)n1.
What is the InChIKey of 3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea?
The InChIKey is RORFNJNLKMBNGV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-18-16-34-14-13-30(18)23-15-21(17-35(32,33)22-7-5-4-6-8-22)26-24(28-23)19-9-11-20(12-10-19)27-25(31)29(2)3/h4-12,15,18H,13-14,16-17H2,1-3H3,(H,27,31)/t18-/m0/s1.
What are the key properties of 3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea?
3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea has a molecular weight of 495.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 59379934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).