(6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C22H21FN4O2S — CID 59387482

IUPAC(6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ncc(-c3cc(F)cc(OCc4ccccc4)c3)s2)N=C1N
InChIInChI=1S/C22H21FN4O2S/c1-22(11-19(28)27(2)21(24)26-22)20-25-12-18(30-20)15-8-16(23)10-17(9-15)29-13-14-6-4-3-5-7-14/h3-10,12H,11,13H2,1-2H3,(H2,24,26)/t22-/m0/s1
InChIKeyYRSXIUNUDNLTEX-QFIPXVFZSA-N
MW424.50 g/mol
LogP3.92
Rot. Bonds5

About (6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387482) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is (6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387482
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name(6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ncc(-c3cc(F)cc(OCc4ccccc4)c3)s2)N=C1N
InChIInChI=1S/C22H21FN4O2S/c1-22(11-19(28)27(2)21(24)26-22)20-25-12-18(30-20)15-8-16(23)10-17(9-15)29-13-14-6-4-3-5-7-14/h3-10,12H,11,13H2,1-2H3,(H2,24,26)/t22-/m0/s1
InChIKeyYRSXIUNUDNLTEX-QFIPXVFZSA-N
XLogP3.92
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-2-amino-3,6-dimethyl-6-[4-(3-propan-2-yloxyphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 59388228
(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388920
(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387253
5-(3-phenylmethoxyphenyl)-1,3-thiazol-2-amine
CID 164893342
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
CID 59387424
2-amino-6-[2-[3-(furan-2-yl)phenyl]ethyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11623764
(6S)-2-amino-3,6-dimethyl-6-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-5H-pyrimidin-4-one
CID 69091188
5-(4-phenylmethoxyphenyl)-1,3-thiazol-2-amine
CID 116811767
(6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387896
2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one
CID 58448766
(6S)-2-amino-6-[4-(3-methoxyphenyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388414
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387482) is (6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2ncc(-c3cc(F)cc(OCc4ccccc4)c3)s2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is YRSXIUNUDNLTEX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-22(11-19(28)27(2)21(24)26-22)20-25-12-18(30-20)15-8-16(23)10-17(9-15)29-13-14-6-4-3-5-7-14/h3-10,12H,11,13H2,1-2H3,(H2,24,26)/t22-/m0/s1.
What are the key properties of (6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 424.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[5-(3-fluoro-5-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).