(6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C19H25F3N4O — CID 66747626

IUPAC(6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCC(Nc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1)C1CC1(F)F
InChIInChI=1S/C19H25F3N4O/c1-10(13-9-19(13,21)22)24-11-6-7-14(20)12(8-11)18(4)17(2,3)15(27)26(5)16(23)25-18/h6-8,10,13,24H,9H2,1-5H3,(H2,23,25)/t10?,13?,18-/m1/s1
InChIKeyVNJKMGNGIHAGBG-TWPJBNHHSA-N
MW382.43 g/mol
LogP3.31
Rot. Bonds4

About (6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

(6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 66747626) has the molecular formula C19H25F3N4O and a molecular weight of 382.43 g/mol. Its IUPAC name is (6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID66747626
Molecular FormulaC19H25F3N4O
Molecular Weight382.43 g/mol
Exact Mass382.20
IUPAC Name(6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCC(Nc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1)C1CC1(F)F
InChIInChI=1S/C19H25F3N4O/c1-10(13-9-19(13,21)22)24-11-6-7-14(20)12(8-11)18(4)17(2,3)15(27)26(5)16(23)25-18/h6-8,10,13,24H,9H2,1-5H3,(H2,23,25)/t10?,13?,18-/m1/s1
InChIKeyVNJKMGNGIHAGBG-TWPJBNHHSA-N
XLogP3.31
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 66747626) is (6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CC(Nc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1)C1CC1(F)F.
What is the InChIKey of (6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is VNJKMGNGIHAGBG-TWPJBNHHSA-N. The full InChI is InChI=1S/C19H25F3N4O/c1-10(13-9-19(13,21)22)24-11-6-7-14(20)12(8-11)18(4)17(2,3)15(27)26(5)16(23)25-18/h6-8,10,13,24H,9H2,1-5H3,(H2,23,25)/t10?,13?,18-/m1/s1.
What are the key properties of (6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 382.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 66747626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).