N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine

C18H16ClN3O — CID 46172972

IUPACN-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C18H16ClN3O/c1-23-16-4-2-3-14(11-16)17-9-10-20-18(22-17)21-12-13-5-7-15(19)8-6-13/h2-11H,12H2,1H3,(H,20,21,22)
InChIKeyAGVJTKJACRWQPP-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.42
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine

N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine (PubChem CID 46172972) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine
PubChem CID46172972
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C18H16ClN3O/c1-23-16-4-2-3-14(11-16)17-9-10-20-18(22-17)21-12-13-5-7-15(19)8-6-13/h2-11H,12H2,1H3,(H,20,21,22)
InChIKeyAGVJTKJACRWQPP-UHFFFAOYSA-N
XLogP4.42
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine (CID 46172972) is N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine is COc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is AGVJTKJACRWQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-23-16-4-2-3-14(11-16)17-9-10-20-18(22-17)21-12-13-5-7-15(19)8-6-13/h2-11H,12H2,1H3,(H,20,21,22).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine?
N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 325.80 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 46172972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).