1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea

C21H28N6O4S — CID 55768855

IUPAC1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C21H28N6O4S/c28-21(25-18-3-1-10-26(16-18)20-22-8-2-9-23-20)24-15-17-4-6-19(7-5-17)32(29,30)27-11-13-31-14-12-27/h2,4-9,18H,1,3,10-16H2,(H2,24,25,28)
InChIKeyZTQFUWFAUCKYQO-UHFFFAOYSA-N
MW460.56 g/mol
LogP0.97
Rot. Bonds6

About 1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea

1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea (PubChem CID 55768855) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
PubChem CID55768855
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C21H28N6O4S/c28-21(25-18-3-1-10-26(16-18)20-22-8-2-9-23-20)24-15-17-4-6-19(7-5-17)32(29,30)27-11-13-31-14-12-27/h2,4-9,18H,1,3,10-16H2,(H2,24,25,28)
InChIKeyZTQFUWFAUCKYQO-UHFFFAOYSA-N
XLogP0.97
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2-methylpropyl)piperidin-4-yl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 55768822
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 55746567
6-morpholin-4-ylsulfonyl-2-oxo-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1H-quinoline-4-carboxamide
CID 55803029
1-[(5-ethylthiophen-2-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 51084671
1-(benzylcarbamoylamino)-N-(1-pyrimidin-2-ylpiperidin-3-yl)cyclopentane-1-carboxamide
CID 55967731
1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 55909489
1-[[(3S)-oxolan-3-yl]methyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea
CID 94124298
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]cyclopropanecarboxamide
CID 17436529
1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 43058785
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861826
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 30126407

Frequently Asked Questions

What is the IUPAC name of 1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The IUPAC name of 1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea (CID 55768855) is 1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea.
What is the SMILES notation for 1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The canonical SMILES for 1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea is O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCN(c2ncccn2)C1.
What is the InChIKey of 1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The InChIKey is ZTQFUWFAUCKYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c28-21(25-18-3-1-10-26(16-18)20-22-8-2-9-23-20)24-15-17-4-6-19(7-5-17)32(29,30)27-11-13-31-14-12-27/h2,4-9,18H,1,3,10-16H2,(H2,24,25,28).
What are the key properties of 1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea has a molecular weight of 460.56 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea is sourced from PubChem (CID 55768855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).