(6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C21H31FN4O2 — CID 57497001

IUPAC(6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESC[C@@H]1CC(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)C[C@H](C)O1
InChIInChI=1S/C21H31FN4O2/c1-12-9-15(10-13(2)28-12)24-14-7-8-17(22)16(11-14)21(5)20(3,4)18(27)26(6)19(23)25-21/h7-8,11-13,15,24H,9-10H2,1-6H3,(H2,23,25)/t12-,13+,15?,21-/m1/s1
InChIKeyAOBNHMPCEJNSOD-NFSWRRQISA-N
MW390.50 g/mol
LogP3.22
Rot. Bonds3

About (6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

(6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 57497001) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is (6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID57497001
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name(6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESC[C@@H]1CC(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)C[C@H](C)O1
InChIInChI=1S/C21H31FN4O2/c1-12-9-15(10-13(2)28-12)24-14-7-8-17(22)16(11-14)21(5)20(3,4)18(27)26(6)19(23)25-21/h7-8,11-13,15,24H,9-10H2,1-6H3,(H2,23,25)/t12-,13+,15?,21-/m1/s1
InChIKeyAOBNHMPCEJNSOD-NFSWRRQISA-N
XLogP3.22
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 57497001) is (6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is C[C@@H]1CC(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)C[C@H](C)O1.
What is the InChIKey of (6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is AOBNHMPCEJNSOD-NFSWRRQISA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-12-9-15(10-13(2)28-12)24-14-7-8-17(22)16(11-14)21(5)20(3,4)18(27)26(6)19(23)25-21/h7-8,11-13,15,24H,9-10H2,1-6H3,(H2,23,25)/t12-,13+,15?,21-/m1/s1.
What are the key properties of (6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 390.50 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[5-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 57497001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).