4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine

C21H26N6O2 — CID 129071969

IUPAC4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine
SMILESCOc1cccc(-n2cc(-c3ccnc(NCCCN4CCOCC4)n3)cn2)c1
InChIInChI=1S/C21H26N6O2/c1-28-19-5-2-4-18(14-19)27-16-17(15-24-27)20-6-8-23-21(25-20)22-7-3-9-26-10-12-29-13-11-26/h2,4-6,8,14-16H,3,7,9-13H2,1H3,(H,22,23,25)
InChIKeyYXHYZAPJYGKEPA-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.47
Rot. Bonds8

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

4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine (PubChem CID 129071969) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine
PubChem CID129071969
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine
SMILESCOc1cccc(-n2cc(-c3ccnc(NCCCN4CCOCC4)n3)cn2)c1
InChIInChI=1S/C21H26N6O2/c1-28-19-5-2-4-18(14-19)27-16-17(15-24-27)20-6-8-23-21(25-20)22-7-3-9-26-10-12-29-13-11-26/h2,4-6,8,14-16H,3,7,9-13H2,1H3,(H,22,23,25)
InChIKeyYXHYZAPJYGKEPA-UHFFFAOYSA-N
XLogP2.47
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine (CID 129071969) is 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine is COc1cccc(-n2cc(-c3ccnc(NCCCN4CCOCC4)n3)cn2)c1.
What is the InChIKey of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine?
The InChIKey is YXHYZAPJYGKEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-28-19-5-2-4-18(14-19)27-16-17(15-24-27)20-6-8-23-21(25-20)22-7-3-9-26-10-12-29-13-11-26/h2,4-6,8,14-16H,3,7,9-13H2,1H3,(H,22,23,25).
What are the key properties of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine?
4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine has a molecular weight of 394.48 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-(3-morpholin-4-ylpropyl)pyrimidin-2-amine is sourced from PubChem (CID 129071969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).