(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C19H27FN4O2 — CID 56655121

IUPAC(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NCC3CCOC3)ccc2F)N=C1N
InChIInChI=1S/C19H27FN4O2/c1-18(2)16(25)24(4)17(21)23-19(18,3)14-9-13(5-6-15(14)20)22-10-12-7-8-26-11-12/h5-6,9,12,22H,7-8,10-11H2,1-4H3,(H2,21,23)/t12?,19-/m1/s1
InChIKeySRRSFUKXJRDMJI-FKWGRNQDSA-N
MW362.45 g/mol
LogP2.30
Rot. Bonds4

About (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 56655121) has the molecular formula C19H27FN4O2 and a molecular weight of 362.45 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID56655121
Molecular FormulaC19H27FN4O2
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Name(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NCC3CCOC3)ccc2F)N=C1N
InChIInChI=1S/C19H27FN4O2/c1-18(2)16(25)24(4)17(21)23-19(18,3)14-9-13(5-6-15(14)20)22-10-12-7-8-26-11-12/h5-6,9,12,22H,7-8,10-11H2,1-4H3,(H2,21,23)/t12?,19-/m1/s1
InChIKeySRRSFUKXJRDMJI-FKWGRNQDSA-N
XLogP2.30
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.30
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-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 56655121) is (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)[C@@](C)(c2cc(NCC3CCOC3)ccc2F)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is SRRSFUKXJRDMJI-FKWGRNQDSA-N. The full InChI is InChI=1S/C19H27FN4O2/c1-18(2)16(25)24(4)17(21)23-19(18,3)14-9-13(5-6-15(14)20)22-10-12-7-8-26-11-12/h5-6,9,12,22H,7-8,10-11H2,1-4H3,(H2,21,23)/t12?,19-/m1/s1.
What are the key properties of (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 362.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[2-fluoro-5-(oxolan-3-ylmethylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 56655121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).