1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea

C22H22F3N5O3 — CID 69208279

IUPAC1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)Nc2cc(F)cc(F)c2F)c2ccc(OC)cc2)n1
InChIInChI=1S/C22H22F3N5O3/c1-13(12-32-2)27-21-26-9-8-19(29-21)30(15-4-6-16(33-3)7-5-15)22(31)28-18-11-14(23)10-17(24)20(18)25/h4-11,13H,12H2,1-3H3,(H,28,31)(H,26,27,29)/t13-/m0/s1
InChIKeyDDYGPFMJTIEUPN-ZDUSSCGKSA-N
MW461.44 g/mol
LogP4.72
Rot. Bonds8

About 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea

1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea (PubChem CID 69208279) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea
PubChem CID69208279
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)Nc2cc(F)cc(F)c2F)c2ccc(OC)cc2)n1
InChIInChI=1S/C22H22F3N5O3/c1-13(12-32-2)27-21-26-9-8-19(29-21)30(15-4-6-16(33-3)7-5-15)22(31)28-18-11-14(23)10-17(24)20(18)25/h4-11,13H,12H2,1-3H3,(H,28,31)(H,26,27,29)/t13-/m0/s1
InChIKeyDDYGPFMJTIEUPN-ZDUSSCGKSA-N
XLogP4.72
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 69212396
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-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea
CID 11617980
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
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-propylurea
CID 69113269
1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
CID 69211152
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
CID 69118147
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
CID 69210956

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea (CID 69208279) is 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea is COC[C@H](C)Nc1nccc(N(C(=O)Nc2cc(F)cc(F)c2F)c2ccc(OC)cc2)n1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea?
The InChIKey is DDYGPFMJTIEUPN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-13(12-32-2)27-21-26-9-8-19(29-21)30(15-4-6-16(33-3)7-5-15)22(31)28-18-11-14(23)10-17(24)20(18)25/h4-11,13H,12H2,1-3H3,(H,28,31)(H,26,27,29)/t13-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea?
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea has a molecular weight of 461.44 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea is sourced from PubChem (CID 69208279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).