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

C25H22N4O3S — CID 59387036

IUPAC(6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC(=O)c1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)n1
InChIInChI=1S/C25H22N4O3S/c1-14(30)18-5-4-6-19(27-18)17-12-21(33-13-17)25(2)22(23(31)29(3)24(26)28-25)16-7-8-20-15(11-16)9-10-32-20/h4-13,22H,1-3H3,(H2,26,28)/t22?,25-/m1/s1
InChIKeyYBLCQGTVHULGBX-NRWPOFLRSA-N
MW458.54 g/mol
LogP4.54
Rot. Bonds4

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

(6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387036) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is (6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387036
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name(6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC(=O)c1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)n1
InChIInChI=1S/C25H22N4O3S/c1-14(30)18-5-4-6-19(27-18)17-12-21(33-13-17)25(2)22(23(31)29(3)24(26)28-25)16-7-8-20-15(11-16)9-10-32-20/h4-13,22H,1-3H3,(H2,26,28)/t22?,25-/m1/s1
InChIKeyYBLCQGTVHULGBX-NRWPOFLRSA-N
XLogP4.54
TPSA101.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387036) is (6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one is CC(=O)c1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)n1.
What is the InChIKey of (6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is YBLCQGTVHULGBX-NRWPOFLRSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-14(30)18-5-4-6-19(27-18)17-12-21(33-13-17)25(2)22(23(31)29(3)24(26)28-25)16-7-8-20-15(11-16)9-10-32-20/h4-13,22H,1-3H3,(H2,26,28)/t22?,25-/m1/s1.
What are the key properties of (6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 458.54 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).