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

C21H27FN4O — CID 58082819

IUPAC(6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILES[C-]#[N+]C1CCCC1Cc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
InChIInChI=1S/C21H27FN4O/c1-20(2)18(27)26(5)19(23)25-21(20,3)15-12-13(9-10-16(15)22)11-14-7-6-8-17(14)24-4/h9-10,12,14,17H,6-8,11H2,1-3,5H3,(H2,23,25)/t14?,17?,21-/m1/s1
InChIKeyDZLFSAXKOPPSOE-KDDGLUCOSA-N
MW370.47 g/mol
LogP3.48
Rot. Bonds3

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

(6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 58082819) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID58082819
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name(6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILES[C-]#[N+]C1CCCC1Cc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
InChIInChI=1S/C21H27FN4O/c1-20(2)18(27)26(5)19(23)25-21(20,3)15-12-13(9-10-16(15)22)11-14-7-6-8-17(14)24-4/h9-10,12,14,17H,6-8,11H2,1-3,5H3,(H2,23,25)/t14?,17?,21-/m1/s1
InChIKeyDZLFSAXKOPPSOE-KDDGLUCOSA-N
XLogP3.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 58082819) is (6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is [C-]#[N+]C1CCCC1Cc1ccc(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-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is DZLFSAXKOPPSOE-KDDGLUCOSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-20(2)18(27)26(5)19(23)25-21(20,3)15-12-13(9-10-16(15)22)11-14-7-6-8-17(14)24-4/h9-10,12,14,17H,6-8,11H2,1-3,5H3,(H2,23,25)/t14?,17?,21-/m1/s1.
What are the key properties of (6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 370.47 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[2-fluoro-5-[(2-isocyanocyclopentyl)methyl]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 58082819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).