(6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one

C24H29FN4O2 — CID 156665980

IUPAC(6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one
SMILESCc1c(Nc2ccc(F)cc2)cccc1[C@]1(C)CC(=O)N(CC2CCOCC2)C(N)=N1
InChIInChI=1S/C24H29FN4O2/c1-16-20(4-3-5-21(16)27-19-8-6-18(25)7-9-19)24(2)14-22(30)29(23(26)28-24)15-17-10-12-31-13-11-17/h3-9,17,27H,10-15H2,1-2H3,(H2,26,28)/t24-/m0/s1
InChIKeyTUWAFKJDBWYQRA-DEOSSOPVSA-N
MW424.52 g/mol
LogP4.07
Rot. Bonds5

About (6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one

(6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one (PubChem CID 156665980) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is (6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one
PubChem CID156665980
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name(6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one
SMILESCc1c(Nc2ccc(F)cc2)cccc1[C@]1(C)CC(=O)N(CC2CCOCC2)C(N)=N1
InChIInChI=1S/C24H29FN4O2/c1-16-20(4-3-5-21(16)27-19-8-6-18(25)7-9-19)24(2)14-22(30)29(23(26)28-24)15-17-10-12-31-13-11-17/h3-9,17,27H,10-15H2,1-2H3,(H2,26,28)/t24-/m0/s1
InChIKeyTUWAFKJDBWYQRA-DEOSSOPVSA-N
XLogP4.07
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-2-amino-3-[[3-fluoro-5-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 89818372
(6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one
CID 156198357
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
(6S)-2-amino-6-[2-fluoro-5-(oxan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 56654772
(S)-2-Amino-6-{2-fluoro-5-[(tetrahydro-furan-3-ylmethyl)-amino]phenyl}-3,5,5,6-tetramethyl-5,6-dihydro-3H-pyrimidin-4-one
CID 56655121
(6S)-2-amino-6-[2-fluoro-5-(oxan-4-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 56655123
(6S)-2-Amino-6-(5-((2R,6S)-2,6-dimethyltetrahydro-2H-pyran-4-ylamino)-2-fluorophenyl)-3,5,5,6-tetramethyl-5,6-dihydropyrimidin-4(3H)-one
CID 57497001
2-[3-(2-Amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]benzonitrile
CID 57497008
(6S)-2-amino-6-[2-fluoro-5-(2,4,5-trimethylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497013
(S)-2-Amino-6-(2-fluoro-5-(2-fluorophenylamino)phenyl)-3,5,5,6-tetramethyl-5,6-dihydropyrimidin-4(3H)-one
CID 57497014
(S)-2-Amino-6-(2-fluoro-5-(o-tolylamino)phenyl)-3,5,5,6-tetramethyl-5,6-dihydro-pyrimidin-4(3H)-one
CID 57497030

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one (CID 156665980) is (6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one is Cc1c(Nc2ccc(F)cc2)cccc1[C@]1(C)CC(=O)N(CC2CCOCC2)C(N)=N1.
What is the InChIKey of (6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one?
The InChIKey is TUWAFKJDBWYQRA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-16-20(4-3-5-21(16)27-19-8-6-18(25)7-9-19)24(2)14-22(30)29(23(26)28-24)15-17-10-12-31-13-11-17/h3-9,17,27H,10-15H2,1-2H3,(H2,26,28)/t24-/m0/s1.
What are the key properties of (6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one?
(6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one has a molecular weight of 424.52 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[3-(4-fluoroanilino)-2-methylphenyl]-6-methyl-3-(oxan-4-ylmethyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 156665980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).