6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C17H18N4O3S — CID 117087436

IUPAC6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2cc(-c3cccs3)nc(N)n2)cc(OC)c1OC
InChIInChI=1S/C17H18N4O3S/c1-22-12-7-10(8-13(23-2)16(12)24-3)19-15-9-11(20-17(18)21-15)14-5-4-6-25-14/h4-9H,1-3H3,(H3,18,19,20,21)
InChIKeyOVYWBVIROZZJOD-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.56
Rot. Bonds6

About 6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 117087436) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID117087436
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2cc(-c3cccs3)nc(N)n2)cc(OC)c1OC
InChIInChI=1S/C17H18N4O3S/c1-22-12-7-10(8-13(23-2)16(12)24-3)19-15-9-11(20-17(18)21-15)14-5-4-6-25-14/h4-9H,1-3H3,(H3,18,19,20,21)
InChIKeyOVYWBVIROZZJOD-UHFFFAOYSA-N
XLogP3.56
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 117087436) is 6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2cc(-c3cccs3)nc(N)n2)cc(OC)c1OC.
What is the InChIKey of 6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is OVYWBVIROZZJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-22-12-7-10(8-13(23-2)16(12)24-3)19-15-9-11(20-17(18)21-15)14-5-4-6-25-14/h4-9H,1-3H3,(H3,18,19,20,21).
What are the key properties of 6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 358.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiophen-2-yl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 117087436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).