3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea

C21H22FN5O2 — CID 69210046

IUPAC3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)Nc2cccc(F)c2)c2ccccc2)n1
InChIInChI=1S/C21H22FN5O2/c1-15(14-29-2)24-20-23-12-11-19(26-20)27(18-9-4-3-5-10-18)21(28)25-17-8-6-7-16(22)13-17/h3-13,15H,14H2,1-2H3,(H,25,28)(H,23,24,26)/t15-/m0/s1
InChIKeyYAMGBUJLKUGCBU-HNNXBMFYSA-N
MW395.44 g/mol
LogP4.43
Rot. Bonds7

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

3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea (PubChem CID 69210046) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
PubChem CID69210046
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)Nc2cccc(F)c2)c2ccccc2)n1
InChIInChI=1S/C21H22FN5O2/c1-15(14-29-2)24-20-23-12-11-19(26-20)27(18-9-4-3-5-10-18)21(28)25-17-8-6-7-16(22)13-17/h3-13,15H,14H2,1-2H3,(H,25,28)(H,23,24,26)/t15-/m0/s1
InChIKeyYAMGBUJLKUGCBU-HNNXBMFYSA-N
XLogP4.43
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
CID 69209910
1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(4-methylphenyl)-1-phenylurea
CID 69206727
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 69210075
3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 69212396
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-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-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-propylurea
CID 69113269
1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69211309
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-(2-methylpropyl)urea
CID 11617980
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
CID 69118147

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea?
The IUPAC name of 3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea (CID 69210046) is 3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea?
The canonical SMILES for 3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea is COC[C@H](C)Nc1nccc(N(C(=O)Nc2cccc(F)c2)c2ccccc2)n1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea?
The InChIKey is YAMGBUJLKUGCBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-15(14-29-2)24-20-23-12-11-19(26-20)27(18-9-4-3-5-10-18)21(28)25-17-8-6-7-16(22)13-17/h3-13,15H,14H2,1-2H3,(H,25,28)(H,23,24,26)/t15-/m0/s1.
What are the key properties of 3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea?
3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea has a molecular weight of 395.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea is sourced from PubChem (CID 69210046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).