[[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate

C22H18F2N4O4 — CID 87364784

IUPAC[[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
SMILESCc1cc(OC(F)F)ccc1C1(c2cccc(-c3cncnc3)c2)COC(NOC=O)=N1
InChIInChI=1S/C22H18F2N4O4/c1-14-7-18(32-20(23)24)5-6-19(14)22(11-30-21(27-22)28-31-13-29)17-4-2-3-15(8-17)16-9-25-12-26-10-16/h2-10,12-13,20H,11H2,1H3,(H,27,28)
InChIKeyUJLSKZLDWALGHA-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.36
Rot. Bonds7

About [[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate

[[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate (PubChem CID 87364784) has the molecular formula C22H18F2N4O4 and a molecular weight of 440.41 g/mol. Its IUPAC name is [[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate.

Molecular Properties

Compound Name[[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
PubChem CID87364784
Molecular FormulaC22H18F2N4O4
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name[[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
SMILESCc1cc(OC(F)F)ccc1C1(c2cccc(-c3cncnc3)c2)COC(NOC=O)=N1
InChIInChI=1S/C22H18F2N4O4/c1-14-7-18(32-20(23)24)5-6-19(14)22(11-30-21(27-22)28-31-13-29)17-4-2-3-15(8-17)16-9-25-12-26-10-16/h2-10,12-13,20H,11H2,1H3,(H,27,28)
InChIKeyUJLSKZLDWALGHA-UHFFFAOYSA-N
XLogP3.36
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364471
[[4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364675
[[4-(3-methyl-4-propan-2-yloxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364987
[[4-(4-methoxyphenyl)-4-[3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
CID 87365849
[4-(4-methoxyphenyl)-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]carbamic acid
CID 91239148
[[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87365560
[[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
CID 87364761
[[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
CID 87366014
4-(4-ethoxy-3-methylphenyl)-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67347587
4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67345684
3-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(5-fluoro-3-pyridinyl)phenyl]-1,2-dihydropyrrol-5-amine
CID 141243211
(4S)-4-(4-ethoxy-3-methylphenyl)-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-amine
CID 67347062

Frequently Asked Questions

What is the IUPAC name of [[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate?
The IUPAC name of [[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate (CID 87364784) is [[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate.
What is the SMILES notation for [[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate?
The canonical SMILES for [[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate is Cc1cc(OC(F)F)ccc1C1(c2cccc(-c3cncnc3)c2)COC(NOC=O)=N1.
What is the InChIKey of [[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate?
The InChIKey is UJLSKZLDWALGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4/c1-14-7-18(32-20(23)24)5-6-19(14)22(11-30-21(27-22)28-31-13-29)17-4-2-3-15(8-17)16-9-25-12-26-10-16/h2-10,12-13,20H,11H2,1H3,(H,27,28).
What are the key properties of [[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate?
[[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate has a molecular weight of 440.41 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate is sourced from PubChem (CID 87364784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).