(6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C20H28FN3O2 — CID 58082758

IUPAC(6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCC1OCCC1Cc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
InChIInChI=1S/C20H28FN3O2/c1-12-14(8-9-26-12)10-13-6-7-16(21)15(11-13)20(4)19(2,3)17(25)24(5)18(22)23-20/h6-7,11-12,14H,8-10H2,1-5H3,(H2,22,23)/t12?,14?,20-/m1/s1
InChIKeyVPEDAVNCLFQNHH-ISZSMJSXSA-N
MW361.46 g/mol
LogP2.82
Rot. Bonds3

About (6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

(6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 58082758) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID58082758
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name(6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCC1OCCC1Cc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
InChIInChI=1S/C20H28FN3O2/c1-12-14(8-9-26-12)10-13-6-7-16(21)15(11-13)20(4)19(2,3)17(25)24(5)18(22)23-20/h6-7,11-12,14H,8-10H2,1-5H3,(H2,22,23)/t12?,14?,20-/m1/s1
InChIKeyVPEDAVNCLFQNHH-ISZSMJSXSA-N
XLogP2.82
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 58082758) is (6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CC1OCCC1Cc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1.
What is the InChIKey of (6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is VPEDAVNCLFQNHH-ISZSMJSXSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-12-14(8-9-26-12)10-13-6-7-16(21)15(11-13)20(4)19(2,3)17(25)24(5)18(22)23-20/h6-7,11-12,14H,8-10H2,1-5H3,(H2,22,23)/t12?,14?,20-/m1/s1.
What are the key properties of (6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 361.46 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[2-fluoro-5-[(2-methyloxolan-3-yl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 58082758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).