1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C24H22N6O4S — CID 70275044

IUPAC1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(-c3nc(N)cc(C4(S(=O)(=O)c5ccccc5)CC4)n3)cc2)no1
InChIInChI=1S/C24H22N6O4S/c1-15-13-21(30-34-15)29-23(31)26-17-9-7-16(8-10-17)22-27-19(14-20(25)28-22)24(11-12-24)35(32,33)18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyRGFMSIJVPDYJBQ-UHFFFAOYSA-N
MW490.55 g/mol
LogP4.13
Rot. Bonds6

About 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 70275044) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID70275044
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC Name1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(-c3nc(N)cc(C4(S(=O)(=O)c5ccccc5)CC4)n3)cc2)no1
InChIInChI=1S/C24H22N6O4S/c1-15-13-21(30-34-15)29-23(31)26-17-9-7-16(8-10-17)22-27-19(14-20(25)28-22)24(11-12-24)35(32,33)18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyRGFMSIJVPDYJBQ-UHFFFAOYSA-N
XLogP4.13
TPSA153.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70276349
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-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 70274396
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-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271487
[4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
CID 70272966
1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 70274078
[4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
CID 70271281
1-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 25167651
1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273732
1-(4-aminophenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108812089
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 70275044) is 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is Cc1cc(NC(=O)Nc2ccc(-c3nc(N)cc(C4(S(=O)(=O)c5ccccc5)CC4)n3)cc2)no1.
What is the InChIKey of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is RGFMSIJVPDYJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c1-15-13-21(30-34-15)29-23(31)26-17-9-7-16(8-10-17)22-27-19(14-20(25)28-22)24(11-12-24)35(32,33)18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3,(H2,25,27,28)(H2,26,29,30,31).
What are the key properties of 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 490.55 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 70275044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).