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

C23H19BrN4O2S — CID 59387292

IUPAC(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(Br)cn3)cs2)N=C1N
InChIInChI=1S/C23H19BrN4O2S/c1-23(19-10-15(12-31-19)17-5-4-16(24)11-26-17)20(21(29)28(2)22(25)27-23)14-3-6-18-13(9-14)7-8-30-18/h3-12,20H,1-2H3,(H2,25,27)/t20-,23-/m1/s1
InChIKeyKACODCCZOGXGRV-NFBKMPQASA-N
MW495.40 g/mol
LogP5.10
Rot. Bonds3

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

(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387292) has the molecular formula C23H19BrN4O2S and a molecular weight of 495.40 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387292
Molecular FormulaC23H19BrN4O2S
Molecular Weight495.40 g/mol
Exact Mass494.04
IUPAC Name(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(Br)cn3)cs2)N=C1N
InChIInChI=1S/C23H19BrN4O2S/c1-23(19-10-15(12-31-19)17-5-4-16(24)11-26-17)20(21(29)28(2)22(25)27-23)14-3-6-18-13(9-14)7-8-30-18/h3-12,20H,1-2H3,(H2,25,27)/t20-,23-/m1/s1
InChIKeyKACODCCZOGXGRV-NFBKMPQASA-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 (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-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 (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387292) is (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(Br)cn3)cs2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is KACODCCZOGXGRV-NFBKMPQASA-N. The full InChI is InChI=1S/C23H19BrN4O2S/c1-23(19-10-15(12-31-19)17-5-4-16(24)11-26-17)20(21(29)28(2)22(25)27-23)14-3-6-18-13(9-14)7-8-30-18/h3-12,20H,1-2H3,(H2,25,27)/t20-,23-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-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 (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).