1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea

C23H31N5O4S — CID 143633200

IUPAC1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESCC(C)S(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)NC3CCC3)cc2)n1
InChIInChI=1S/C23H31N5O4S/c1-16(2)33(30,31)15-20-14-21(28-10-12-32-13-11-28)27-22(24-20)17-6-8-19(9-7-17)26-23(29)25-18-4-3-5-18/h6-9,14,16,18H,3-5,10-13,15H2,1-2H3,(H2,25,26,29)
InChIKeyPJXJKVYKSBWHBC-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.98
Rot. Bonds7

About 1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea

1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 143633200) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
PubChem CID143633200
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESCC(C)S(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)NC3CCC3)cc2)n1
InChIInChI=1S/C23H31N5O4S/c1-16(2)33(30,31)15-20-14-21(28-10-12-32-13-11-28)27-22(24-20)17-6-8-19(9-7-17)26-23(29)25-18-4-3-5-18/h6-9,14,16,18H,3-5,10-13,15H2,1-2H3,(H2,25,26,29)
InChIKeyPJXJKVYKSBWHBC-UHFFFAOYSA-N
XLogP2.98
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea with MolForge

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Related Compounds

1-cyclopropyl-3-[4-[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633036
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633276
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 59379875
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427793
1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57462715
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-[(3-oxopiperazin-1-yl)methyl]pyrimidin-2-yl]phenyl]urea
CID 143632981
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 143633351
[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
CID 143633058
2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
CID 68712481
[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68712649
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-pyrimidin-2-ylacetamide
CID 25168728

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (CID 143633200) is 1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is CC(C)S(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)NC3CCC3)cc2)n1.
What is the InChIKey of 1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is PJXJKVYKSBWHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-16(2)33(30,31)15-20-14-21(28-10-12-32-13-11-28)27-22(24-20)17-6-8-19(9-7-17)26-23(29)25-18-4-3-5-18/h6-9,14,16,18H,3-5,10-13,15H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 473.60 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 143633200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).