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

C20H18FN5O3S — CID 70271281

IUPAC[4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2nc(N)cc(C3(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C20H18FN5O3S/c21-13-3-7-15(8-4-13)30(28,29)20(9-10-20)16-11-17(22)26-18(25-16)12-1-5-14(6-2-12)24-19(23)27/h1-8,11H,9-10H2,(H2,22,25,26)(H3,23,24,27)
InChIKeyKTKFWNQMXWVKEB-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.82
Rot. Bonds5

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

[4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea (PubChem CID 70271281) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is [4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
PubChem CID70271281
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name[4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2nc(N)cc(C3(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C20H18FN5O3S/c21-13-3-7-15(8-4-13)30(28,29)20(9-10-20)16-11-17(22)26-18(25-16)12-1-5-14(6-2-12)24-19(23)27/h1-8,11H,9-10H2,(H2,22,25,26)(H3,23,24,27)
InChIKeyKTKFWNQMXWVKEB-UHFFFAOYSA-N
XLogP2.82
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[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-[(1-hydroxycyclopropyl)methyl]urea
CID 70275219
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-(5-methyl-1,2-oxazol-3-yl)urea
CID 70275044
1-[4-[4-amino-6-[1-(benzenesulfonyl)cyclopentyl]pyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 70271487
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-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 70274078
1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273732
1-(2-aminoethyl)-3-[4-[4-amino-6-(1-ethylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
CID 70276343
1-[4-[4-amino-6-[1-(2-hydroxyethylsulfonyl)cyclopropyl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 70271077
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-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 70273268

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of [4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea (CID 70271281) is [4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for [4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for [4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea is NC(=O)Nc1ccc(-c2nc(N)cc(C3(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of [4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea?
The InChIKey is KTKFWNQMXWVKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c21-13-3-7-15(8-4-13)30(28,29)20(9-10-20)16-11-17(22)26-18(25-16)12-1-5-14(6-2-12)24-19(23)27/h1-8,11H,9-10H2,(H2,22,25,26)(H3,23,24,27).
What are the key properties of [4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea?
[4-[4-amino-6-[1-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 427.46 g/mol, XLogP of 2.82, 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-(4-fluorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 70271281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).