1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

C24H27N5O5S — CID 70273277

IUPAC1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESNc1cc(C2(S(=O)(=O)c3ccccc3)CCOCC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1
InChIInChI=1S/C24H27N5O5S/c25-21-16-20(24(10-14-34-15-11-24)35(32,33)19-4-2-1-3-5-19)28-22(29-21)17-6-8-18(9-7-17)27-23(31)26-12-13-30/h1-9,16,30H,10-15H2,(H2,25,28,29)(H2,26,27,31)
InChIKeyWQSZTCHIZFFYJC-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.32
Rot. Bonds7

About 1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (PubChem CID 70273277) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
PubChem CID70273277
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESNc1cc(C2(S(=O)(=O)c3ccccc3)CCOCC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1
InChIInChI=1S/C24H27N5O5S/c25-21-16-20(24(10-14-34-15-11-24)35(32,33)19-4-2-1-3-5-19)28-22(29-21)17-6-8-18(9-7-17)27-23(31)26-12-13-30/h1-9,16,30H,10-15H2,(H2,25,28,29)(H2,26,27,31)
InChIKeyWQSZTCHIZFFYJC-UHFFFAOYSA-N
XLogP2.32
TPSA156.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271487
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-[(1-hydroxycyclopropyl)methyl]urea
CID 70275219
1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273732
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 70274396
1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70271478
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(1H-imidazol-2-ylmethyl)urea
CID 70273263
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70276349
1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70272483
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 70275044
1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271418
1-[4-[4-amino-6-[1-(2-hydroxyethylsulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 70271077
1-(2-aminoethyl)-3-[4-[4-amino-6-(1-ethylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
CID 70276343

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (CID 70273277) is 1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is Nc1cc(C2(S(=O)(=O)c3ccccc3)CCOCC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1.
What is the InChIKey of 1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The InChIKey is WQSZTCHIZFFYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c25-21-16-20(24(10-14-34-15-11-24)35(32,33)19-4-2-1-3-5-19)28-22(29-21)17-6-8-18(9-7-17)27-23(31)26-12-13-30/h1-9,16,30H,10-15H2,(H2,25,28,29)(H2,26,27,31).
What are the key properties of 1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 497.58 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 70273277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).