6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine

C19H18N6O2S — CID 11223150

IUPAC6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine
SMILESCOc1ccc(-c2cnc3nc(N)nc(NCc4cccs4)c3n2)cc1OC
InChIInChI=1S/C19H18N6O2S/c1-26-14-6-5-11(8-15(14)27-2)13-10-22-18-16(23-13)17(24-19(20)25-18)21-9-12-4-3-7-28-12/h3-8,10H,9H2,1-2H3,(H3,20,21,22,24,25)
InChIKeyMJBWUIRAGLSANE-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.36
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine

6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine (PubChem CID 11223150) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine
PubChem CID11223150
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine
SMILESCOc1ccc(-c2cnc3nc(N)nc(NCc4cccs4)c3n2)cc1OC
InChIInChI=1S/C19H18N6O2S/c1-26-14-6-5-11(8-15(14)27-2)13-10-22-18-16(23-13)17(24-19(20)25-18)21-9-12-4-3-7-28-12/h3-8,10H,9H2,1-2H3,(H3,20,21,22,24,25)
InChIKeyMJBWUIRAGLSANE-UHFFFAOYSA-N
XLogP3.36
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine (CID 11223150) is 6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine is COc1ccc(-c2cnc3nc(N)nc(NCc4cccs4)c3n2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine?
The InChIKey is MJBWUIRAGLSANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-26-14-6-5-11(8-15(14)27-2)13-10-22-18-16(23-13)17(24-19(20)25-18)21-9-12-4-3-7-28-12/h3-8,10H,9H2,1-2H3,(H3,20,21,22,24,25).
What are the key properties of 6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine?
6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine has a molecular weight of 394.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-4-N-(thiophen-2-ylmethyl)pteridine-2,4-diamine is sourced from PubChem (CID 11223150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).