5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C17H19ClN6O — CID 71240937

IUPAC5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(C(C)Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C17H19ClN6O/c1-11(12-5-4-6-14(7-12)25-3)21-16-15(18)9-19-17(23-16)22-13-8-20-24(2)10-13/h4-11H,1-3H3,(H2,19,21,22,23)
InChIKeyXXBMKJHJSCXDPL-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.79
Rot. Bonds6

About 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 71240937) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID71240937
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cccc(C(C)Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C17H19ClN6O/c1-11(12-5-4-6-14(7-12)25-3)21-16-15(18)9-19-17(23-16)22-13-8-20-24(2)10-13/h4-11H,1-3H3,(H2,19,21,22,23)
InChIKeyXXBMKJHJSCXDPL-UHFFFAOYSA-N
XLogP3.79
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 71240937) is 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is COc1cccc(C(C)Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is XXBMKJHJSCXDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-11(12-5-4-6-14(7-12)25-3)21-16-15(18)9-19-17(23-16)22-13-8-20-24(2)10-13/h4-11H,1-3H3,(H2,19,21,22,23).
What are the key properties of 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 358.83 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71240937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).