2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine

C21H23ClN4O2 — CID 112922752

IUPAC2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2cc(C)nc(Nc3cc(Cl)ccc3C)n2)cc1OC
InChIInChI=1S/C21H23ClN4O2/c1-13-5-7-16(22)11-17(13)25-21-24-14(2)9-20(26-21)23-12-15-6-8-18(27-3)19(10-15)28-4/h5-11H,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyHEMMBWZTIQMRQG-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.12
Rot. Bonds7

About 2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine

2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112922752) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112922752
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2cc(C)nc(Nc3cc(Cl)ccc3C)n2)cc1OC
InChIInChI=1S/C21H23ClN4O2/c1-13-5-7-16(22)11-17(13)25-21-24-14(2)9-20(26-21)23-12-15-6-8-18(27-3)19(10-15)28-4/h5-11H,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyHEMMBWZTIQMRQG-UHFFFAOYSA-N
XLogP5.12
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(5-chloro-2-methylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922812
2-N-(4-chlorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922750
4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917979
4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112875004
2-N-(5-chloro-2-methylphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916415
4-N-benzyl-2-N-(5-chloro-2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915556
2-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916144
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112922746
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(2,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922544
4-N-(3-chloro-4-methylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922814
2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922555
2-N-(5-chloro-2-methoxyphenyl)-4-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917276

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine (CID 112922752) is 2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(CNc2cc(C)nc(Nc3cc(Cl)ccc3C)n2)cc1OC.
What is the InChIKey of 2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is HEMMBWZTIQMRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13-5-7-16(22)11-17(13)25-21-24-14(2)9-20(26-21)23-12-15-6-8-18(27-3)19(10-15)28-4/h5-11H,12H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine?
2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 398.89 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112922752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).