4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine

C21H23N5O — CID 89267377

IUPAC4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
SMILESCCN(CC)Cc1cccc(-c2ccnc(Nc3cccc(N=O)c3)n2)c1
InChIInChI=1S/C21H23N5O/c1-3-26(4-2)15-16-7-5-8-17(13-16)20-11-12-22-21(24-20)23-18-9-6-10-19(14-18)25-27/h5-14H,3-4,15H2,1-2H3,(H,22,23,24)
InChIKeyOZRFJEVGYQYLNJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.13
Rot. Bonds8

About 4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine

4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine (PubChem CID 89267377) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
PubChem CID89267377
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
SMILESCCN(CC)Cc1cccc(-c2ccnc(Nc3cccc(N=O)c3)n2)c1
InChIInChI=1S/C21H23N5O/c1-3-26(4-2)15-16-7-5-8-17(13-16)20-11-12-22-21(24-20)23-18-9-6-10-19(14-18)25-27/h5-14H,3-4,15H2,1-2H3,(H,22,23,24)
InChIKeyOZRFJEVGYQYLNJ-UHFFFAOYSA-N
XLogP5.13
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine (CID 89267377) is 4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine is CCN(CC)Cc1cccc(-c2ccnc(Nc3cccc(N=O)c3)n2)c1.
What is the InChIKey of 4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine?
The InChIKey is OZRFJEVGYQYLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-3-26(4-2)15-16-7-5-8-17(13-16)20-11-12-22-21(24-20)23-18-9-6-10-19(14-18)25-27/h5-14H,3-4,15H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine?
4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine has a molecular weight of 361.45 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine is sourced from PubChem (CID 89267377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).