(2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C18H18F4N4O2 — CID 178126506

IUPAC(2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(-c2ccc(F)cc2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C18H18F4N4O2/c1-10(17(27)26-8-15(11(26)2)28-18(20,21)22)25-16-7-14(23-9-24-16)12-3-5-13(19)6-4-12/h3-7,9-11,15H,8H2,1-2H3,(H,23,24,25)/t10-,11+,15+/m1/s1
InChIKeyVLTGQFPOMLWBRV-ZETOZRRWSA-N
MW398.36 g/mol
LogP3.22
Rot. Bonds5

About (2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

(2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178126506) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is (2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
PubChem CID178126506
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name(2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(-c2ccc(F)cc2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C18H18F4N4O2/c1-10(17(27)26-8-15(11(26)2)28-18(20,21)22)25-16-7-14(23-9-24-16)12-3-5-13(19)6-4-12/h3-7,9-11,15H,8H2,1-2H3,(H,23,24,25)/t10-,11+,15+/m1/s1
InChIKeyVLTGQFPOMLWBRV-ZETOZRRWSA-N
XLogP3.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Amino-4-methyl-pyrimidin-5-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 44272522
N-(2-Amino-4-methyl-pyrimidin-5-ylmethyl)-2-[3-(2,2-difluoro-2-phenyl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 44272674
(2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 44527811
(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527919
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide;2,2,2-trifluoroacetic acid
CID 44527988
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide
CID 117685741
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide
CID 118553813
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide
CID 118554001
N-(2-morpholin-4-ylethyl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3233163
N-[2-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 3235375
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527871
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide;2,2,2-trifluoroacetic acid
CID 44527992

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126506) is (2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is C[C@@H](Nc1cc(-c2ccc(F)cc2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C.
What is the InChIKey of (2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is VLTGQFPOMLWBRV-ZETOZRRWSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-10(17(27)26-8-15(11(26)2)28-18(20,21)22)25-16-7-14(23-9-24-16)12-3-5-13(19)6-4-12/h3-7,9-11,15H,8H2,1-2H3,(H,23,24,25)/t10-,11+,15+/m1/s1.
What are the key properties of (2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
(2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 398.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).