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

C26H24N4O2S — CID 24867183

IUPAC(5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4c(c3)CCO4)c2)c1
InChIInChI=1S/C26H24N4O2S/c1-4-5-16-10-19(14-28-13-16)20-12-22(33-15-20)26(2)23(24(31)30(3)25(27)29-26)18-6-7-21-17(11-18)8-9-32-21/h6-7,10-15,23H,8-9H2,1-3H3,(H2,27,29)/t23-,26-/m1/s1
InChIKeyFOBAWCHWKODJNV-ZEQKJWHPSA-N
MW456.57 g/mol
LogP3.90
Rot. Bonds3

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

(5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 24867183) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID24867183
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name(5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4c(c3)CCO4)c2)c1
InChIInChI=1S/C26H24N4O2S/c1-4-5-16-10-19(14-28-13-16)20-12-22(33-15-20)26(2)23(24(31)30(3)25(27)29-26)18-6-7-21-17(11-18)8-9-32-21/h6-7,10-15,23H,8-9H2,1-3H3,(H2,27,29)/t23-,26-/m1/s1
InChIKeyFOBAWCHWKODJNV-ZEQKJWHPSA-N
XLogP3.90
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 24867183) is (5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4c(c3)CCO4)c2)c1.
What is the InChIKey of (5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is FOBAWCHWKODJNV-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-4-5-16-10-19(14-28-13-16)20-12-22(33-15-20)26(2)23(24(31)30(3)25(27)29-26)18-6-7-21-17(11-18)8-9-32-21/h6-7,10-15,23H,8-9H2,1-3H3,(H2,27,29)/t23-,26-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 456.57 g/mol, XLogP of 3.90, 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-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 24867183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).