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

C22H22ClN5O4S — CID 70273732

IUPAC1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESNc1cc(C2(S(=O)(=O)c3ccccc3Cl)CC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1
InChIInChI=1S/C22H22ClN5O4S/c23-16-3-1-2-4-17(16)33(31,32)22(9-10-22)18-13-19(24)28-20(27-18)14-5-7-15(8-6-14)26-21(30)25-11-12-29/h1-8,13,29H,9-12H2,(H2,24,27,28)(H2,25,26,30)
InChIKeyIKUYQSFUKIEORW-UHFFFAOYSA-N
MW487.97 g/mol
LogP2.96
Rot. Bonds7

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

1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (PubChem CID 70273732) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
PubChem CID70273732
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Name1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESNc1cc(C2(S(=O)(=O)c3ccccc3Cl)CC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1
InChIInChI=1S/C22H22ClN5O4S/c23-16-3-1-2-4-17(16)33(31,32)22(9-10-22)18-13-19(24)28-20(27-18)14-5-7-15(8-6-14)26-21(30)25-11-12-29/h1-8,13,29H,9-12H2,(H2,24,27,28)(H2,25,26,30)
InChIKeyIKUYQSFUKIEORW-UHFFFAOYSA-N
XLogP2.96
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-amino-6-[4-(benzenesulfonyl)oxan-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273277
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)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271487
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-(2-hydroxyethylsulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 70271077
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-[(1-hydroxycyclopropyl)methyl]urea
CID 70275219
1-(2-aminoethyl)-3-[4-[4-amino-6-(1-ethylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
CID 70276343
1-[4-[4-amino-6-(1-methylsulfonylcyclopentyl)pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271418
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 70274396
[4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
CID 70272966
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (CID 70273732) is 1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is Nc1cc(C2(S(=O)(=O)c3ccccc3Cl)CC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1.
What is the InChIKey of 1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The InChIKey is IKUYQSFUKIEORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c23-16-3-1-2-4-17(16)33(31,32)22(9-10-22)18-13-19(24)28-20(27-18)14-5-7-15(8-6-14)26-21(30)25-11-12-29/h1-8,13,29H,9-12H2,(H2,24,27,28)(H2,25,26,30).
What are the key properties of 1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 487.97 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 70273732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).