N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine

C18H17N3O — CID 3233960

IUPACN-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(-c2nccc(NCc3ccccc3)n2)c1
InChIInChI=1S/C18H17N3O/c1-22-16-9-5-8-15(12-16)18-19-11-10-17(21-18)20-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,19,20,21)
InChIKeyXZICCNCHPZTBPK-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.76
Rot. Bonds5

About N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine

N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine (PubChem CID 3233960) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine
PubChem CID3233960
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC NameN-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(-c2nccc(NCc3ccccc3)n2)c1
InChIInChI=1S/C18H17N3O/c1-22-16-9-5-8-15(12-16)18-19-11-10-17(21-18)20-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,19,20,21)
InChIKeyXZICCNCHPZTBPK-UHFFFAOYSA-N
XLogP3.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine (CID 3233960) is N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine is COc1cccc(-c2nccc(NCc3ccccc3)n2)c1.
What is the InChIKey of N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is XZICCNCHPZTBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-22-16-9-5-8-15(12-16)18-19-11-10-17(21-18)20-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,19,20,21).
What are the key properties of N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine?
N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 291.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 3233960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).