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

C26H22N4O2S — CID 24867120

IUPAC(6S)-2-amino-5-(1-benzofuran-6-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)C3c3ccc4ccoc4c3)c2)c1
InChIInChI=1S/C26H22N4O2S/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)18-7-6-17-8-9-32-21(17)11-18/h6-15,23H,1-3H3,(H2,27,29)/t23?,26-/m1/s1
InChIKeyQVUOMKXRRQXINV-ANWICMFUSA-N
MW454.56 g/mol
LogP4.71
Rot. Bonds3

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

(6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 24867120) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID24867120
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name(6S)-2-amino-5-(1-benzofuran-6-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)C3c3ccc4ccoc4c3)c2)c1
InChIInChI=1S/C26H22N4O2S/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)18-7-6-17-8-9-32-21(17)11-18/h6-15,23H,1-3H3,(H2,27,29)/t23?,26-/m1/s1
InChIKeyQVUOMKXRRQXINV-ANWICMFUSA-N
XLogP4.71
TPSA84.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S)-2-amino-5-(1-benzofuran-6-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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Related Compounds

CID 59386690
CID 59386690
CID 59387049
CID 59387049
CID 68215063
CID 68215063
CID 68215073
CID 68215073
CID 70141292
CID 70141292
CID 72284227
CID 72284227
CID 24867153
CID 24867153
CID 24867183
CID 24867183
CID 35541531
CID 35541531
CID 59386705
CID 59386705
CID 59387114
CID 59387114
CID 59387232
CID 59387232

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 24867120) is (6S)-2-amino-5-(1-benzofuran-6-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 (6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-6-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)C3c3ccc4ccoc4c3)c2)c1.
What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is QVUOMKXRRQXINV-ANWICMFUSA-N. The full InChI is InChI=1S/C26H22N4O2S/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)18-7-6-17-8-9-32-21(17)11-18/h6-15,23H,1-3H3,(H2,27,29)/t23?,26-/m1/s1.
What are the key properties of (6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 454.56 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5-(1-benzofuran-6-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 24867120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).