1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea

C24H34N6O4S — CID 68955763

IUPAC1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCC2)nc(-c2ccc(NC(=O)NCN(C)C)cc2)n1
InChIInChI=1S/C24H34N6O4S/c1-17-15-34-13-12-30(17)21-14-20(24(10-5-11-24)35(4,32)33)27-22(28-21)18-6-8-19(9-7-18)26-23(31)25-16-29(2)3/h6-9,14,17H,5,10-13,15-16H2,1-4H3,(H2,25,26,31)/t17-/m0/s1
InChIKeyRCPUPAQEAVHORE-KRWDZBQOSA-N
MW502.64 g/mol
LogP2.43
Rot. Bonds7

About 1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea

1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 68955763) has the molecular formula C24H34N6O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
PubChem CID68955763
Molecular FormulaC24H34N6O4S
Molecular Weight502.64 g/mol
Exact Mass502.24
IUPAC Name1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCC2)nc(-c2ccc(NC(=O)NCN(C)C)cc2)n1
InChIInChI=1S/C24H34N6O4S/c1-17-15-34-13-12-30(17)21-14-20(24(10-5-11-24)35(4,32)33)27-22(28-21)18-6-8-19(9-7-18)26-23(31)25-16-29(2)3/h6-9,14,17H,5,10-13,15-16H2,1-4H3,(H2,25,26,31)/t17-/m0/s1
InChIKeyRCPUPAQEAVHORE-KRWDZBQOSA-N
XLogP2.43
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]-3-(2-methylpropyl)urea
CID 68956923
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 68955563
1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 87596418
3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide
CID 68952978
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-propylurea
CID 68843193
1-[4-[4-[1-(2,5-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea
CID 87597705
1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68846657
1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 57462702
1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea
CID 89213595
1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 87596499
[4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid
CID 68955694

Frequently Asked Questions

What is the IUPAC name of 1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea (CID 68955763) is 1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCC2)nc(-c2ccc(NC(=O)NCN(C)C)cc2)n1.
What is the InChIKey of 1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is RCPUPAQEAVHORE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H34N6O4S/c1-17-15-34-13-12-30(17)21-14-20(24(10-5-11-24)35(4,32)33)27-22(28-21)18-6-8-19(9-7-18)26-23(31)25-16-29(2)3/h6-9,14,17H,5,10-13,15-16H2,1-4H3,(H2,25,26,31)/t17-/m0/s1.
What are the key properties of 1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?
1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 502.64 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 68955763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).