(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one

C16H17BrN4O2S — CID 59387856

IUPAC(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cnc(Br)s2)cc1
InChIInChI=1S/C16H17BrN4O2S/c1-16(11-8-19-14(17)24-11)12(13(22)21(2)15(18)20-16)9-4-6-10(23-3)7-5-9/h4-8,12H,1-3H3,(H2,18,20)/t12?,16-/m1/s1
InChIKeyOSGCTBPYZBSQDO-PVQCJRHBSA-N
MW409.31 g/mol
LogP2.70
Rot. Bonds3

About (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387856) has the molecular formula C16H17BrN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387856
Molecular FormulaC16H17BrN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cnc(Br)s2)cc1
InChIInChI=1S/C16H17BrN4O2S/c1-16(11-8-19-14(17)24-11)12(13(22)21(2)15(18)20-16)9-4-6-10(23-3)7-5-9/h4-8,12H,1-3H3,(H2,18,20)/t12?,16-/m1/s1
InChIKeyOSGCTBPYZBSQDO-PVQCJRHBSA-N
XLogP2.70
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387856) is (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cnc(Br)s2)cc1.
What is the InChIKey of (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is OSGCTBPYZBSQDO-PVQCJRHBSA-N. The full InChI is InChI=1S/C16H17BrN4O2S/c1-16(11-8-19-14(17)24-11)12(13(22)21(2)15(18)20-16)9-4-6-10(23-3)7-5-9/h4-8,12H,1-3H3,(H2,18,20)/t12?,16-/m1/s1.
What are the key properties of (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 409.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).