2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one

C20H19N5O2S — CID 3234929

IUPAC2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one
SMILESCOc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N(C)C)nc32)c1
InChIInChI=1S/C20H19N5O2S/c1-24(2)20-21-11-15-18(23-20)25(12-13-6-4-7-14(10-13)27-3)19(26)17(22-15)16-8-5-9-28-16/h4-11H,12H2,1-3H3
InChIKeyNVJLABOCTFNIAL-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.04
Rot. Bonds5

About 2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one

2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one (PubChem CID 3234929) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one
PubChem CID3234929
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one
SMILESCOc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N(C)C)nc32)c1
InChIInChI=1S/C20H19N5O2S/c1-24(2)20-21-11-15-18(23-20)25(12-13-6-4-7-14(10-13)27-3)19(26)17(22-15)16-8-5-9-28-16/h4-11H,12H2,1-3H3
InChIKeyNVJLABOCTFNIAL-UHFFFAOYSA-N
XLogP3.04
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one?
The IUPAC name of 2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one (CID 3234929) is 2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one.
What is the SMILES notation for 2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one?
The canonical SMILES for 2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one is COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N(C)C)nc32)c1.
What is the InChIKey of 2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one?
The InChIKey is NVJLABOCTFNIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-24(2)20-21-11-15-18(23-20)25(12-13-6-4-7-14(10-13)27-3)19(26)17(22-15)16-8-5-9-28-16/h4-11H,12H2,1-3H3.
What are the key properties of 2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one?
2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one has a molecular weight of 393.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one is sourced from PubChem (CID 3234929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).