1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea

C18H25N5O4S — CID 70304629

IUPAC1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(NCCO)n2)cc1
InChIInChI=1S/C18H25N5O4S/c1-4-23(2)18(25)21-14-7-5-13(6-8-14)17-20-15(12-28(3,26)27)11-16(22-17)19-9-10-24/h5-8,11,24H,4,9-10,12H2,1-3H3,(H,21,25)(H,19,20,22)
InChIKeyGLYIPVXEDXPTGK-UHFFFAOYSA-N
MW407.50 g/mol
LogP1.58
Rot. Bonds8

About 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea

1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea (PubChem CID 70304629) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea
PubChem CID70304629
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Name1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(NCCO)n2)cc1
InChIInChI=1S/C18H25N5O4S/c1-4-23(2)18(25)21-14-7-5-13(6-8-14)17-20-15(12-28(3,26)27)11-16(22-17)19-9-10-24/h5-8,11,24H,4,9-10,12H2,1-3H3,(H,21,25)(H,19,20,22)
InChIKeyGLYIPVXEDXPTGK-UHFFFAOYSA-N
XLogP1.58
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 70302645
1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea
CID 88855589
1-(2-hydroxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 68707716
1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 70865129
1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea
CID 70306670
1-ethyl-1-methyl-3-(4-phenylphenyl)urea
CID 115603727
1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea
CID 87287407
N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 70306369
1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea
CID 70305483
N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1H-pyrazole-5-carboxamide
CID 70274596
N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 70275853
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea?
The IUPAC name of 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea (CID 70304629) is 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea.
What is the SMILES notation for 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea?
The canonical SMILES for 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea is CCN(C)C(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(NCCO)n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea?
The InChIKey is GLYIPVXEDXPTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-4-23(2)18(25)21-14-7-5-13(6-8-14)17-20-15(12-28(3,26)27)11-16(22-17)19-9-10-24/h5-8,11,24H,4,9-10,12H2,1-3H3,(H,21,25)(H,19,20,22).
What are the key properties of 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea?
1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea has a molecular weight of 407.50 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea is sourced from PubChem (CID 70304629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).