1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea

C21H29N5O5S — CID 70865129

IUPAC1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
SMILESCOCCN(C)C(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H29N5O5S/c1-25(8-11-30-2)21(27)23-17-6-4-16(5-7-17)20-22-18(15-32(3,28)29)14-19(24-20)26-9-12-31-13-10-26/h4-7,14H,8-13,15H2,1-3H3,(H,23,27)
InChIKeyHDPJXWIPHHCXFJ-UHFFFAOYSA-N
MW463.56 g/mol
LogP1.63
Rot. Bonds8

About 1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea

1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (PubChem CID 70865129) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
PubChem CID70865129
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Name1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
SMILESCOCCN(C)C(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H29N5O5S/c1-25(8-11-30-2)21(27)23-17-6-4-16(5-7-17)20-22-18(15-32(3,28)29)14-19(24-20)26-9-12-31-13-10-26/h4-7,14H,8-13,15H2,1-3H3,(H,23,27)
InChIKeyHDPJXWIPHHCXFJ-UHFFFAOYSA-N
XLogP1.63
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-hydroxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 68707716
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-(dimethylamino)acetamide
CID 59535895
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-pyrimidin-2-ylacetamide
CID 25168728
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide
CID 24803955
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 59379905
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 59379875
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide
CID 59535912
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
1-[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-2,3-dihydroindol-1-yl]ethanone
CID 141179429
1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633200
N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 70302898

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (CID 70865129) is 1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is COCCN(C)C(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The InChIKey is HDPJXWIPHHCXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-25(8-11-30-2)21(27)23-17-6-4-16(5-7-17)20-22-18(15-32(3,28)29)14-19(24-20)26-9-12-31-13-10-26/h4-7,14H,8-13,15H2,1-3H3,(H,23,27).
What are the key properties of 1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea has a molecular weight of 463.56 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 70865129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).