1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea

C26H29N5O4S — CID 67382631

IUPAC1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)cc(-c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C26H29N5O4S/c1-17-16-35-14-13-31(17)25-29-22(15-23(30-25)21-5-3-4-6-24(21)36(2,33)34)18-7-9-19(10-8-18)27-26(32)28-20-11-12-20/h3-10,15,17,20H,11-14,16H2,1-2H3,(H2,27,28,32)
InChIKeyYMYFYJFNZDCJOC-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.72
Rot. Bonds6

About 1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea

1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea (PubChem CID 67382631) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea
PubChem CID67382631
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)cc(-c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C26H29N5O4S/c1-17-16-35-14-13-31(17)25-29-22(15-23(30-25)21-5-3-4-6-24(21)36(2,33)34)18-7-9-19(10-8-18)27-26(32)28-20-11-12-20/h3-10,15,17,20H,11-14,16H2,1-2H3,(H2,27,28,32)
InChIKeyYMYFYJFNZDCJOC-UHFFFAOYSA-N
XLogP3.72
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea
CID 67382676
1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]urea
CID 53380860
1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea
CID 71539159
1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 67382577
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylsulfonylphenyl)pyrimidin-2-yl]phenyl]urea
CID 67382447
1-cyclopropyl-3-[4-[4-(2-methylsulfonylphenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 71539145
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 78103764
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462632
1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68956815
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
CID 57462676
1-cyclopropyl-3-[4-[6-cyclopropyl-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 70818813

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea (CID 67382631) is 1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea is CC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)cc(-c2ccccc2S(C)(=O)=O)n1.
What is the InChIKey of 1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea?
The InChIKey is YMYFYJFNZDCJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-17-16-35-14-13-31(17)25-29-22(15-23(30-25)21-5-3-4-6-24(21)36(2,33)34)18-7-9-19(10-8-18)27-26(32)28-20-11-12-20/h3-10,15,17,20H,11-14,16H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea?
1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea has a molecular weight of 507.62 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 67382631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).