(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C23H19BrN4O2S — CID 59387232

IUPAC(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc3ccoc3c2)[C@@](C)(c2cc(-c3cncc(Br)c3)cs2)N=C1N
InChIInChI=1S/C23H19BrN4O2S/c1-23(19-9-16(12-31-19)15-7-17(24)11-26-10-15)20(21(29)28(2)22(25)27-23)14-4-3-13-5-6-30-18(13)8-14/h3-12,20H,1-2H3,(H2,25,27)/t20-,23+/m0/s1
InChIKeyRAWLLGWTLIITMN-NZQKXSOJSA-N
MW495.40 g/mol
LogP5.10
Rot. Bonds3

About (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387232) has the molecular formula C23H19BrN4O2S and a molecular weight of 495.40 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387232
Molecular FormulaC23H19BrN4O2S
Molecular Weight495.40 g/mol
Exact Mass494.04
IUPAC Name(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc3ccoc3c2)[C@@](C)(c2cc(-c3cncc(Br)c3)cs2)N=C1N
InChIInChI=1S/C23H19BrN4O2S/c1-23(19-9-16(12-31-19)15-7-17(24)11-26-10-15)20(21(29)28(2)22(25)27-23)14-4-3-13-5-6-30-18(13)8-14/h3-12,20H,1-2H3,(H2,25,27)/t20-,23+/m0/s1
InChIKeyRAWLLGWTLIITMN-NZQKXSOJSA-N
XLogP5.10
TPSA84.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387232) is (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc3ccoc3c2)[C@@](C)(c2cc(-c3cncc(Br)c3)cs2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is RAWLLGWTLIITMN-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H19BrN4O2S/c1-23(19-9-16(12-31-19)15-7-17(24)11-26-10-15)20(21(29)28(2)22(25)27-23)14-4-3-13-5-6-30-18(13)8-14/h3-12,20H,1-2H3,(H2,25,27)/t20-,23+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 495.40 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-(1-benzofuran-6-yl)-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).