3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea

C21H20F3N5O2 — CID 69212396

IUPAC3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)Nc2cccc(F)c2F)c2ccc(F)cc2)n1
InChIInChI=1S/C21H20F3N5O2/c1-13(12-31-2)26-20-25-11-10-18(28-20)29(15-8-6-14(22)7-9-15)21(30)27-17-5-3-4-16(23)19(17)24/h3-11,13H,12H2,1-2H3,(H,27,30)(H,25,26,28)/t13-/m0/s1
InChIKeyJYFMPPMLBFDNJH-ZDUSSCGKSA-N
MW431.42 g/mol
LogP4.71
Rot. Bonds7

About 3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea

3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (PubChem CID 69212396) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
PubChem CID69212396
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)Nc2cccc(F)c2F)c2ccc(F)cc2)n1
InChIInChI=1S/C21H20F3N5O2/c1-13(12-31-2)26-20-25-11-10-18(28-20)29(15-8-6-14(22)7-9-15)21(30)27-17-5-3-4-16(23)19(17)24/h3-11,13H,12H2,1-2H3,(H,27,30)(H,25,26,28)/t13-/m0/s1
InChIKeyJYFMPPMLBFDNJH-ZDUSSCGKSA-N
XLogP4.71
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea
CID 69208279
1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea
CID 11501394
3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 11667933
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 69210075
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-propylurea
CID 69113269
3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
CID 69210046
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
CID 69210956
3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
CID 69211139
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea
CID 11551940
1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(4-methylphenyl)-1-phenylurea
CID 69206727
1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
CID 69209910
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211341

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The IUPAC name of 3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (CID 69212396) is 3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is COC[C@H](C)Nc1nccc(N(C(=O)Nc2cccc(F)c2F)c2ccc(F)cc2)n1.
What is the InChIKey of 3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The InChIKey is JYFMPPMLBFDNJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-13(12-31-2)26-20-25-11-10-18(28-20)29(15-8-6-14(22)7-9-15)21(30)27-17-5-3-4-16(23)19(17)24/h3-11,13H,12H2,1-2H3,(H,27,30)(H,25,26,28)/t13-/m0/s1.
What are the key properties of 3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea has a molecular weight of 431.42 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 69212396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).