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

C23H21N5O2S — CID 67578408

IUPAC(6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc3ccoc3c2)[C@@](C)(c2cc(-c3cncc(N)c3)cs2)N=C1N
InChIInChI=1S/C23H21N5O2S/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,24H2,1-2H3,(H2,25,27)/t20?,23-/m1/s1
InChIKeyCCNXVBPSHGAPIM-GWQXNCQPSA-N
MW431.52 g/mol
LogP3.92
Rot. Bonds3

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

(6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 67578408) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is (6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID67578408
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name(6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc3ccoc3c2)[C@@](C)(c2cc(-c3cncc(N)c3)cs2)N=C1N
InChIInChI=1S/C23H21N5O2S/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,24H2,1-2H3,(H2,25,27)/t20?,23-/m1/s1
InChIKeyCCNXVBPSHGAPIM-GWQXNCQPSA-N
XLogP3.92
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 67578408) is (6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C(c2ccc3ccoc3c2)[C@@](C)(c2cc(-c3cncc(N)c3)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is CCNXVBPSHGAPIM-GWQXNCQPSA-N. The full InChI is InChI=1S/C23H21N5O2S/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,24H2,1-2H3,(H2,25,27)/t20?,23-/m1/s1.
What are the key properties of (6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 431.52 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[4-(5-amino-3-pyridinyl)thiophen-2-yl]-5-(1-benzofuran-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 67578408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).