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

C19H27N5O4S — CID 70302645

IUPAC1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C(C)C)cc(NCCO)n2)cc1
InChIInChI=1S/C19H27N5O4S/c1-4-20-19(26)23-15-7-5-14(6-8-15)18-22-16(12-29(27,28)13(2)3)11-17(24-18)21-9-10-25/h5-8,11,13,25H,4,9-10,12H2,1-3H3,(H2,20,23,26)(H,21,22,24)
InChIKeyJJZBOJKXUADECR-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.01
Rot. Bonds9

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

1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 70302645) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
PubChem CID70302645
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Name1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C(C)C)cc(NCCO)n2)cc1
InChIInChI=1S/C19H27N5O4S/c1-4-20-19(26)23-15-7-5-14(6-8-15)18-22-16(12-29(27,28)13(2)3)11-17(24-18)21-9-10-25/h5-8,11,13,25H,4,9-10,12H2,1-3H3,(H2,20,23,26)(H,21,22,24)
InChIKeyJJZBOJKXUADECR-UHFFFAOYSA-N
XLogP2.01
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea
CID 88855589
1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea
CID 70304629
1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70271620
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-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633200
1-[4-[4-(tert-butylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59379978
1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea
CID 87287407
1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 56823994
[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
CID 143633058
1-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-methylphenyl)urea
CID 121074944
1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 4647135
1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59380102

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (CID 70302645) is 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C(C)C)cc(NCCO)n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is JJZBOJKXUADECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-4-20-19(26)23-15-7-5-14(6-8-15)18-22-16(12-29(27,28)13(2)3)11-17(24-18)21-9-10-25/h5-8,11,13,25H,4,9-10,12H2,1-3H3,(H2,20,23,26)(H,21,22,24).
What are the key properties of 1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 421.52 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 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-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 70302645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).