4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine

C25H27N3O3S — CID 161293393

IUPAC4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine
SMILESO=S(=O)(Cc1ccccc1)c1cc(-c2cnc(CC3CC3)nc2)cc(N2CCOCC2)c1
InChIInChI=1S/C25H27N3O3S/c29-32(30,18-20-4-2-1-3-5-20)24-14-21(13-23(15-24)28-8-10-31-11-9-28)22-16-26-25(27-17-22)12-19-6-7-19/h1-5,13-17,19H,6-12,18H2
InChIKeyVGQQMIGEUYCEHB-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.91
Rot. Bonds7

About 4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine

4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine (PubChem CID 161293393) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine
PubChem CID161293393
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine
SMILESO=S(=O)(Cc1ccccc1)c1cc(-c2cnc(CC3CC3)nc2)cc(N2CCOCC2)c1
InChIInChI=1S/C25H27N3O3S/c29-32(30,18-20-4-2-1-3-5-20)24-14-21(13-23(15-24)28-8-10-31-11-9-28)22-16-26-25(27-17-22)12-19-6-7-19/h1-5,13-17,19H,6-12,18H2
InChIKeyVGQQMIGEUYCEHB-UHFFFAOYSA-N
XLogP3.91
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(1H-indol-5-ylmethylsulfonyl)-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 146177523
1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol
CID 146177462
4-(3-benzylsulfonyl-5-bromophenyl)morpholine;4-[3-bromo-5-[difluoro(phenyl)methyl]sulfonylphenyl]morpholine
CID 160842755
5-[3-(1H-indol-3-ylsulfonyl)-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 146177497
N-cyclopropyl-5-[3-morpholin-4-yl-5-(oxolan-3-ylsulfonyl)phenyl]pyrimidin-2-amine
CID 146177394
7-[3-[(4-fluorophenyl)methylsulfonyl]-5-morpholin-4-ylphenyl]-4H-chromen-3-one
CID 161367741
5-[3-(4-isocyanophenyl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 159472513
3-[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylazetidine-1-carboxamide
CID 146177464
5-[3-(1-tert-butylazetidin-3-yl)sulfonyl-5-morpholin-4-ylphenyl]pyrimidin-2-amine
CID 175086964
(4-benzylpiperidin-1-yl)-(5-morpholin-4-yl-3-pyridinyl)methanone
CID 109228617
4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
3-(benzenesulfonylmethyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]benzamide
CID 55774654

Frequently Asked Questions

What is the IUPAC name of 4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine?
The IUPAC name of 4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine (CID 161293393) is 4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine is O=S(=O)(Cc1ccccc1)c1cc(-c2cnc(CC3CC3)nc2)cc(N2CCOCC2)c1.
What is the InChIKey of 4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine?
The InChIKey is VGQQMIGEUYCEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-32(30,18-20-4-2-1-3-5-20)24-14-21(13-23(15-24)28-8-10-31-11-9-28)22-16-26-25(27-17-22)12-19-6-7-19/h1-5,13-17,19H,6-12,18H2.
What are the key properties of 4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine?
4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine has a molecular weight of 449.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-benzylsulfonyl-5-[2-(cyclopropylmethyl)pyrimidin-5-yl]phenyl]morpholine is sourced from PubChem (CID 161293393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).