(6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one

C11H14BrN3OS — CID 59387014

IUPAC(6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one
SMILESCC[C@@]1(c2cc(Br)cs2)CC(=O)N(C)C(N)=N1
InChIInChI=1S/C11H14BrN3OS/c1-3-11(8-4-7(12)6-17-8)5-9(16)15(2)10(13)14-11/h4,6H,3,5H2,1-2H3,(H2,13,14)/t11-/m0/s1
InChIKeyCJNAPWVCXRXUDI-NSHDSACASA-N
MW316.22 g/mol
LogP2.29
Rot. Bonds2

About (6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one

(6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one (PubChem CID 59387014) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is (6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one
PubChem CID59387014
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name(6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one
SMILESCC[C@@]1(c2cc(Br)cs2)CC(=O)N(C)C(N)=N1
InChIInChI=1S/C11H14BrN3OS/c1-3-11(8-4-7(12)6-17-8)5-9(16)15(2)10(13)14-11/h4,6H,3,5H2,1-2H3,(H2,13,14)/t11-/m0/s1
InChIKeyCJNAPWVCXRXUDI-NSHDSACASA-N
XLogP2.29
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one (CID 59387014) is (6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one is CC[C@@]1(c2cc(Br)cs2)CC(=O)N(C)C(N)=N1.
What is the InChIKey of (6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one?
The InChIKey is CJNAPWVCXRXUDI-NSHDSACASA-N. The full InChI is InChI=1S/C11H14BrN3OS/c1-3-11(8-4-7(12)6-17-8)5-9(16)15(2)10(13)14-11/h4,6H,3,5H2,1-2H3,(H2,13,14)/t11-/m0/s1.
What are the key properties of (6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one has a molecular weight of 316.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(4-bromothiophen-2-yl)-6-ethyl-3-methyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).