2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile

C25H24N4O3S — CID 4824818

IUPAC2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCOc1ccc(CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)c(OC)c1
InChIInChI=1S/C25H24N4O3S/c1-28(14-18-9-10-19(31-2)13-21(18)32-3)15-22-27-24-23(25(30)29(22)12-11-26)20(16-33-24)17-7-5-4-6-8-17/h4-10,13,16H,12,14-15H2,1-3H3
InChIKeyQVTFUJUVFSWTSG-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.30
Rot. Bonds8

About 2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile

2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile (PubChem CID 4824818) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
PubChem CID4824818
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCOc1ccc(CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)c(OC)c1
InChIInChI=1S/C25H24N4O3S/c1-28(14-18-9-10-19(31-2)13-21(18)32-3)15-22-27-24-23(25(30)29(22)12-11-26)20(16-33-24)17-7-5-4-6-8-17/h4-10,13,16H,12,14-15H2,1-3H3
InChIKeyQVTFUJUVFSWTSG-UHFFFAOYSA-N
XLogP4.30
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824810
2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824578
2-[5-(3-methoxyphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158790
[3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium
CID 9292088
3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900144
2-[5-(3-methoxyphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898919
2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898786
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 124838131
N-(2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861410
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
3-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-(2,6-dimethoxy-4-pyridinyl)propan-1-one
CID 130407748
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile (CID 4824818) is 2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile is COc1ccc(CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)c(OC)c1.
What is the InChIKey of 2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The InChIKey is QVTFUJUVFSWTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-28(14-18-9-10-19(31-2)13-21(18)32-3)15-22-27-24-23(25(30)29(22)12-11-26)20(16-33-24)17-7-5-4-6-8-17/h4-10,13,16H,12,14-15H2,1-3H3.
What are the key properties of 2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile has a molecular weight of 460.56 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile is sourced from PubChem (CID 4824818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).