1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one

C25H21F3N6O3 — CID 159123256

IUPAC1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one
SMILESCc1ccc(Nc2ncccn2)cc1Cc1ncc(-c2cc(OC(F)(F)F)cc(N3CCNC3=O)c2)o1
InChIInChI=1S/C25H21F3N6O3/c1-15-3-4-18(33-23-29-5-2-6-30-23)9-16(15)12-22-32-14-21(36-22)17-10-19(34-8-7-31-24(34)35)13-20(11-17)37-25(26,27)28/h2-6,9-11,13-14H,7-8,12H2,1H3,(H,31,35)(H,29,30,33)
InChIKeyKFYQQTCOGBMHGW-UHFFFAOYSA-N
MW510.48 g/mol
LogP5.20
Rot. Bonds7

About 1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one

1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one (PubChem CID 159123256) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is 1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one
PubChem CID159123256
Molecular FormulaC25H21F3N6O3
Molecular Weight510.48 g/mol
Exact Mass510.16
IUPAC Name1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one
SMILESCc1ccc(Nc2ncccn2)cc1Cc1ncc(-c2cc(OC(F)(F)F)cc(N3CCNC3=O)c2)o1
InChIInChI=1S/C25H21F3N6O3/c1-15-3-4-18(33-23-29-5-2-6-30-23)9-16(15)12-22-32-14-21(36-22)17-10-19(34-8-7-31-24(34)35)13-20(11-17)37-25(26,27)28/h2-6,9-11,13-14H,7-8,12H2,1H3,(H,31,35)(H,29,30,33)
InChIKeyKFYQQTCOGBMHGW-UHFFFAOYSA-N
XLogP5.20
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[2-[[5-(ethoxymethyl)-2-methylphenyl]methyl]-1,3-oxazol-5-yl]-5-methylphenyl]imidazolidin-2-one
CID 153120513
1-[5-[2-[[5-(ethoxymethyl)-2-methylphenyl]methyl]-1,3-oxazol-5-yl]-2-methylphenyl]imidazolidin-2-one
CID 157211390
1-[3-methoxy-5-[2-[5-(3-methoxypropoxy)-2-methylanilino]-1,3-oxazol-5-yl]phenyl]imidazolidin-2-one
CID 71243597
1-tert-butyl-3-[4-[2-[[5-(ethoxymethyl)-2-methylphenyl]methyl]-1,3-oxazol-5-yl]-2-pyridinyl]imidazolidin-2-one
CID 157322596
3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
CID 147059563
5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine
CID 121231645
1-[2-[4-(trifluoromethoxy)anilino]ethyl]imidazolidin-2-one
CID 28576905
(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-[3-(2-oxoimidazolidin-1-yl)phenyl]butanamide
CID 94799953
1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 159478859
ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate
CID 156881456
1-[5-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-methylphenyl]imidazolidin-2-one
CID 71243653
1-[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]phenyl]imidazolidin-2-one
CID 167879469

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one?
The IUPAC name of 1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one (CID 159123256) is 1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one?
The canonical SMILES for 1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one is Cc1ccc(Nc2ncccn2)cc1Cc1ncc(-c2cc(OC(F)(F)F)cc(N3CCNC3=O)c2)o1.
What is the InChIKey of 1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one?
The InChIKey is KFYQQTCOGBMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c1-15-3-4-18(33-23-29-5-2-6-30-23)9-16(15)12-22-32-14-21(36-22)17-10-19(34-8-7-31-24(34)35)13-20(11-17)37-25(26,27)28/h2-6,9-11,13-14H,7-8,12H2,1H3,(H,31,35)(H,29,30,33).
What are the key properties of 1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one?
1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one has a molecular weight of 510.48 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[2-methyl-5-(pyrimidin-2-ylamino)phenyl]methyl]-1,3-oxazol-5-yl]-5-(trifluoromethoxy)phenyl]imidazolidin-2-one is sourced from PubChem (CID 159123256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).