2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one

C18H15N5OS — CID 3234714

IUPAC2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCc1nc2cnc(Nc3ccccc3)nc2n(Cc2cccs2)c1=O
InChIInChI=1S/C18H15N5OS/c1-12-17(24)23(11-14-8-5-9-25-14)16-15(20-12)10-19-18(22-16)21-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,19,21,22)
InChIKeyCXYIIIVMKSSYEB-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.35
Rot. Bonds4

About 2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one

2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3234714) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3234714
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCc1nc2cnc(Nc3ccccc3)nc2n(Cc2cccs2)c1=O
InChIInChI=1S/C18H15N5OS/c1-12-17(24)23(11-14-8-5-9-25-14)16-15(20-12)10-19-18(22-16)21-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,19,21,22)
InChIKeyCXYIIIVMKSSYEB-UHFFFAOYSA-N
XLogP3.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3234714) is 2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one is Cc1nc2cnc(Nc3ccccc3)nc2n(Cc2cccs2)c1=O.
What is the InChIKey of 2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is CXYIIIVMKSSYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-12-17(24)23(11-14-8-5-9-25-14)16-15(20-12)10-19-18(22-16)21-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,19,21,22).
What are the key properties of 2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one?
2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 349.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-6-methyl-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3234714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).