3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C25H22N4O3S — CID 145460509

IUPAC3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc3c(c2)OCCO3)C(C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C25H22N4O3S/c1-25(21-12-18(14-33-21)16-5-3-4-15(10-16)13-26)22(23(30)29(2)24(27)28-25)17-6-7-19-20(11-17)32-9-8-31-19/h3-7,10-12,14,22H,8-9H2,1-2H3,(H2,27,28)/t22-,25?/m0/s1
InChIKeySPVAAMFKODVYCQ-XADRRFQNSA-N
MW458.54 g/mol
LogP3.84
Rot. Bonds3

About 3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 145460509) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID145460509
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc3c(c2)OCCO3)C(C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C25H22N4O3S/c1-25(21-12-18(14-33-21)16-5-3-4-15(10-16)13-26)22(23(30)29(2)24(27)28-25)17-6-7-19-20(11-17)32-9-8-31-19/h3-7,10-12,14,22H,8-9H2,1-2H3,(H2,27,28)/t22-,25?/m0/s1
InChIKeySPVAAMFKODVYCQ-XADRRFQNSA-N
XLogP3.84
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 145460509) is 3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@H](c2ccc3c(c2)OCCO3)C(C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is SPVAAMFKODVYCQ-XADRRFQNSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-25(21-12-18(14-33-21)16-5-3-4-15(10-16)13-26)22(23(30)29(2)24(27)28-25)17-6-7-19-20(11-17)32-9-8-31-19/h3-7,10-12,14,22H,8-9H2,1-2H3,(H2,27,28)/t22-,25?/m0/s1.
What are the key properties of 3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 458.54 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 145460509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).