4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine

C21H23ClN4 — CID 112918933

IUPAC4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1cc(C)nc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C21H23ClN4/c1-4-26(14-17-8-6-5-7-9-17)20-12-16(3)23-21(25-20)24-18-11-10-15(2)19(22)13-18/h5-13H,4,14H2,1-3H3,(H,23,24,25)
InChIKeyQGIJUHZKSLJABV-UHFFFAOYSA-N
MW366.90 g/mol
LogP5.52
Rot. Bonds6

About 4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine

4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine (PubChem CID 112918933) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
PubChem CID112918933
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1cc(C)nc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C21H23ClN4/c1-4-26(14-17-8-6-5-7-9-17)20-12-16(3)23-21(25-20)24-18-11-10-15(2)19(22)13-18/h5-13H,4,14H2,1-3H3,(H,23,24,25)
InChIKeyQGIJUHZKSLJABV-UHFFFAOYSA-N
XLogP5.52
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.90
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-benzyl-2-N-(3-chloro-4-fluorophenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918934
4-N-benzyl-4-N-ethyl-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918940
4-N-benzyl-4-N-ethyl-6-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112918908
4-N-benzyl-2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918971
4-N-benzyl-2-N-(3,4-dichlorophenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112917025
4-N-benzyl-4-N-ethyl-2-N,6-dimethylpyrimidine-2,4-diamine
CID 80754573
4-N-benzyl-2-N-(3,4-dichlorophenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892999
4-N-benzyl-4-N-ethyl-6-methyl-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112915931
2-N-(3-chlorophenyl)-4-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine
CID 112924119
4-N-benzyl-2-N-(4-chlorophenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112916973
4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892955
5-N-benzyl-5-N-ethyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951598

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine (CID 112918933) is 4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine is CCN(Cc1ccccc1)c1cc(C)nc(Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is QGIJUHZKSLJABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4/c1-4-26(14-17-8-6-5-7-9-17)20-12-16(3)23-21(25-20)24-18-11-10-15(2)19(22)13-18/h5-13H,4,14H2,1-3H3,(H,23,24,25).
What are the key properties of 4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 366.90 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112918933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).