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

C21H23ClN4O2 — CID 112875004

IUPAC4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3cc(Cl)ccc3C)nc(C)n2)cc1OC
InChIInChI=1S/C21H23ClN4O2/c1-13-5-7-16(22)10-17(13)26-21-11-20(24-14(2)25-21)23-12-15-6-8-18(27-3)19(9-15)28-4/h5-11H,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyIAUQSSWYRCYQSD-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.12
Rot. Bonds7

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

4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112875004) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112875004
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3cc(Cl)ccc3C)nc(C)n2)cc1OC
InChIInChI=1S/C21H23ClN4O2/c1-13-5-7-16(22)10-17(13)26-21-11-20(24-14(2)25-21)23-12-15-6-8-18(27-3)19(9-15)28-4/h5-11H,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyIAUQSSWYRCYQSD-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

6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(2,5-dimethylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112874986
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872962
4-N-(5-chloro-2-methylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922812
6-N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-4-N-(2-methylphenyl)pyrimidine-4,6-diamine
CID 112874979
2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922752
4-N-(5-chloro-2-methylphenyl)-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112873602
4-N-(2,4-difluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112875018
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(2-ethylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112874991
4-N-(5-chloro-2-methoxyphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80762755
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872728
4-N-(5-chloro-2-methoxyphenyl)-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868148
5-chloro-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylaniline
CID 126121919

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine (CID 112875004) is 4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine is COc1ccc(CNc2cc(Nc3cc(Cl)ccc3C)nc(C)n2)cc1OC.
What is the InChIKey of 4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is IAUQSSWYRCYQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13-5-7-16(22)10-17(13)26-21-11-20(24-14(2)25-21)23-12-15-6-8-18(27-3)19(9-15)28-4/h5-11H,12H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine?
4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-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 4-N-(5-chloro-2-methylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112875004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).