[4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea

C21H21N5O3S — CID 70272966

IUPAC[4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
SMILESCc1ccccc1S(=O)(=O)C1(c2cc(N)nc(-c3ccc(NC(N)=O)cc3)n2)CC1
InChIInChI=1S/C21H21N5O3S/c1-13-4-2-3-5-16(13)30(28,29)21(10-11-21)17-12-18(22)26-19(25-17)14-6-8-15(9-7-14)24-20(23)27/h2-9,12H,10-11H2,1H3,(H2,22,25,26)(H3,23,24,27)
InChIKeyLHGQNAGIBYDLTK-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.99
Rot. Bonds5

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

[4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea (PubChem CID 70272966) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is [4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
PubChem CID70272966
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name[4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
SMILESCc1ccccc1S(=O)(=O)C1(c2cc(N)nc(-c3ccc(NC(N)=O)cc3)n2)CC1
InChIInChI=1S/C21H21N5O3S/c1-13-4-2-3-5-16(13)30(28,29)21(10-11-21)17-12-18(22)26-19(25-17)14-6-8-15(9-7-14)24-20(23)27/h2-9,12H,10-11H2,1H3,(H2,22,25,26)(H3,23,24,27)
InChIKeyLHGQNAGIBYDLTK-UHFFFAOYSA-N
XLogP2.99
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
CID 70271281
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-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-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 70274078
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-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 70274396
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-(1H-imidazol-2-ylmethyl)urea
CID 70273263
1-(2-aminoethyl)-3-[4-[4-amino-6-(1-ethylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
CID 70276343
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)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271487
[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68954130

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of [4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea (CID 70272966) is [4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for [4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for [4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea is Cc1ccccc1S(=O)(=O)C1(c2cc(N)nc(-c3ccc(NC(N)=O)cc3)n2)CC1.
What is the InChIKey of [4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea?
The InChIKey is LHGQNAGIBYDLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-13-4-2-3-5-16(13)30(28,29)21(10-11-21)17-12-18(22)26-19(25-17)14-6-8-15(9-7-14)24-20(23)27/h2-9,12H,10-11H2,1H3,(H2,22,25,26)(H3,23,24,27).
What are the key properties of [4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea?
[4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 423.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-6-[1-(2-methylphenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 70272966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).