4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine

C21H20N6O — CID 28735152

IUPAC4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine
SMILESCOc1cccc(-n2cc(-c3ccnc(NCCc4ccncc4)n3)cn2)c1
InChIInChI=1S/C21H20N6O/c1-28-19-4-2-3-18(13-19)27-15-17(14-25-27)20-8-12-24-21(26-20)23-11-7-16-5-9-22-10-6-16/h2-6,8-10,12-15H,7,11H2,1H3,(H,23,24,26)
InChIKeyUVWYZZZSVYFDEY-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.39
Rot. Bonds7

About 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine

4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine (PubChem CID 28735152) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine
PubChem CID28735152
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine
SMILESCOc1cccc(-n2cc(-c3ccnc(NCCc4ccncc4)n3)cn2)c1
InChIInChI=1S/C21H20N6O/c1-28-19-4-2-3-18(13-19)27-15-17(14-25-27)20-8-12-24-21(26-20)23-11-7-16-5-9-22-10-6-16/h2-6,8-10,12-15H,7,11H2,1H3,(H,23,24,26)
InChIKeyUVWYZZZSVYFDEY-UHFFFAOYSA-N
XLogP3.39
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine (CID 28735152) is 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine is COc1cccc(-n2cc(-c3ccnc(NCCc4ccncc4)n3)cn2)c1.
What is the InChIKey of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine?
The InChIKey is UVWYZZZSVYFDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-28-19-4-2-3-18(13-19)27-15-17(14-25-27)20-8-12-24-21(26-20)23-11-7-16-5-9-22-10-6-16/h2-6,8-10,12-15H,7,11H2,1H3,(H,23,24,26).
What are the key properties of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine?
4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine has a molecular weight of 372.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 28735152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).