(1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol

C22H20F2N4O2 — CID 143851581

IUPAC(1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol
SMILESCc1ccc([C@@H](O)CNc2cc(-c3ccc4c(C(C)(F)F)noc4c3)ncn2)cc1
InChIInChI=1S/C22H20F2N4O2/c1-13-3-5-14(6-4-13)18(29)11-25-20-10-17(26-12-27-20)15-7-8-16-19(9-15)30-28-21(16)22(2,23)24/h3-10,12,18,29H,11H2,1-2H3,(H,25,26,27)/t18-/m0/s1
InChIKeySEYCCZQPAKEWIZ-SFHVURJKSA-N
MW410.42 g/mol
LogP4.85
Rot. Bonds6

About (1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol

(1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol (PubChem CID 143851581) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is (1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol
PubChem CID143851581
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name(1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol
SMILESCc1ccc([C@@H](O)CNc2cc(-c3ccc4c(C(C)(F)F)noc4c3)ncn2)cc1
InChIInChI=1S/C22H20F2N4O2/c1-13-3-5-14(6-4-13)18(29)11-25-20-10-17(26-12-27-20)15-7-8-16-19(9-15)30-28-21(16)22(2,23)24/h3-10,12,18,29H,11H2,1-2H3,(H,25,26,27)/t18-/m0/s1
InChIKeySEYCCZQPAKEWIZ-SFHVURJKSA-N
XLogP4.85
TPSA84.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol with MolForge

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Related Compounds

1-(4-methylphenyl)-2-[[6-[3-(trifluoromethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]ethanol
CID 143851574
2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963269
(1R)-N'-[6-[3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51038073
2-[[6-(3-fluoro-5-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 163860499
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 68993273
(1R)-2-[[6-(2,4-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 143851560
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenol
CID 143851546
2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 143851562
2-[[6-[4-(dimethylamino)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963300
1-phenyl-2-[[6-(4-propan-2-ylsulfanylphenyl)pyrimidin-4-yl]amino]ethanol
CID 70963319
5-[6-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 70963258
2-[[6-(3,4-diiodophenyl)pyrimidin-4-yl]amino]-1-naphthalen-2-ylethanol
CID 163543738

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol?
The IUPAC name of (1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol (CID 143851581) is (1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol.
What is the SMILES notation for (1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol?
The canonical SMILES for (1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol is Cc1ccc([C@@H](O)CNc2cc(-c3ccc4c(C(C)(F)F)noc4c3)ncn2)cc1.
What is the InChIKey of (1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol?
The InChIKey is SEYCCZQPAKEWIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-13-3-5-14(6-4-13)18(29)11-25-20-10-17(26-12-27-20)15-7-8-16-19(9-15)30-28-21(16)22(2,23)24/h3-10,12,18,29H,11H2,1-2H3,(H,25,26,27)/t18-/m0/s1.
What are the key properties of (1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol?
(1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol has a molecular weight of 410.42 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 143851581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).