1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea

C22H23F2N5O2 — CID 69211714

IUPAC1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C22H23F2N5O2/c1-14(22(2,3)31)26-20-25-13-12-19(28-20)29(18-10-6-16(24)7-11-18)21(30)27-17-8-4-15(23)5-9-17/h4-14,31H,1-3H3,(H,27,30)(H,25,26,28)
InChIKeyOQQHLFUNOGTAGI-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.70
Rot. Bonds6

About 1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea

1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea (PubChem CID 69211714) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
PubChem CID69211714
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C22H23F2N5O2/c1-14(22(2,3)31)26-20-25-13-12-19(28-20)29(18-10-6-16(24)7-11-18)21(30)27-17-8-4-15(23)5-9-17/h4-14,31H,1-3H3,(H,27,30)(H,25,26,28)
InChIKeyOQQHLFUNOGTAGI-UHFFFAOYSA-N
XLogP4.70
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea
CID 69208185
3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69112965
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211341
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
CID 11719217
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea
CID 69211666
1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113282
1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69211309
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 69210075
1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea
CID 69211408
3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69208167
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
CID 69206748
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea
CID 69211404

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The IUPAC name of 1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea (CID 69211714) is 1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The canonical SMILES for 1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea is CC(Nc1nccc(N(C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)n1)C(C)(C)O.
What is the InChIKey of 1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The InChIKey is OQQHLFUNOGTAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-14(22(2,3)31)26-20-25-13-12-19(28-20)29(18-10-6-16(24)7-11-18)21(30)27-17-8-4-15(23)5-9-17/h4-14,31H,1-3H3,(H,27,30)(H,25,26,28).
What are the key properties of 1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea has a molecular weight of 427.46 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 69211714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).