(2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C18H22F4N4O3 — CID 56654775

IUPAC(2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)[C@@](C)(O)C(F)(F)F)ccc2F)N=C1N
InChIInChI=1S/C18H22F4N4O3/c1-15(2)13(28)26(5)14(23)25-16(15,3)10-8-9(6-7-11(10)19)24-12(27)17(4,29)18(20,21)22/h6-8,29H,1-5H3,(H2,23,25)(H,24,27)/t16-,17-/m1/s1
InChIKeyUSPKJYVRLLJAOB-IAGOWNOFSA-N
MW418.39 g/mol
LogP2.11
Rot. Bonds3

About (2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

(2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 56654775) has the molecular formula C18H22F4N4O3 and a molecular weight of 418.39 g/mol. Its IUPAC name is (2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID56654775
Molecular FormulaC18H22F4N4O3
Molecular Weight418.39 g/mol
Exact Mass418.16
IUPAC Name(2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)[C@@](C)(O)C(F)(F)F)ccc2F)N=C1N
InChIInChI=1S/C18H22F4N4O3/c1-15(2)13(28)26(5)14(23)25-16(15,3)10-8-9(6-7-11(10)19)24-12(27)17(4,29)18(20,21)22/h6-8,29H,1-5H3,(H2,23,25)(H,24,27)/t16-,17-/m1/s1
InChIKeyUSPKJYVRLLJAOB-IAGOWNOFSA-N
XLogP2.11
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide with MolForge

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Related Compounds

3-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenylamino]-benzonitrile
CID 57516125
(S)-3-(3-(2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl)-4-fluorophenylamino)-4-fluorobenzonitrile
CID 66727454
N-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenyl]-isobutyramide
CID 66727564
2-Amino-6-[2-fluoro-5-(4-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727561
N-[3-[3-[(1R,2R)-2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]cyclopropyl]phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 72204170
N-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenyl]-3,3,3-trifluoro-2-hydroxy-propionamide
CID 56649994
(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 56654433
1-Trifluoromethyl-cyclopropanecarboxylic acid [3-((S)-2-amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenyl]-amide
CID 56654779
(6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 56655126
[(S)-4-(5-amino-2-fluoro-phenyl)-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-2-yl]-carbamic acid tert-butyl ester
CID 57496584
(2R)-N-[3-[(4R)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 57496987
N-[3-[(4R)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 57496989

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 56654775) is (2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)[C@@](C)(O)C(F)(F)F)ccc2F)N=C1N.
What is the InChIKey of (2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is USPKJYVRLLJAOB-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22F4N4O3/c1-15(2)13(28)26(5)14(23)25-16(15,3)10-8-9(6-7-11(10)19)24-12(27)17(4,29)18(20,21)22/h6-8,29H,1-5H3,(H2,23,25)(H,24,27)/t16-,17-/m1/s1.
What are the key properties of (2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
(2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 418.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 56654775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).