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

C21H23ClN4O2 — CID 112916463

IUPAC2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(C)cc(NCc3ccc(C)cc3)n2)c(OC)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-13-5-7-15(8-6-13)12-23-20-9-14(2)24-21(26-20)25-17-11-18(27-3)16(22)10-19(17)28-4/h5-11H,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyKNHCQXZVLWXNIV-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.12
Rot. Bonds7

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

2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112916463) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112916463
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(C)cc(NCc3ccc(C)cc3)n2)c(OC)cc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-13-5-7-15(8-6-13)12-23-20-9-14(2)24-21(26-20)25-17-11-18(27-3)16(22)10-19(17)28-4/h5-11H,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyKNHCQXZVLWXNIV-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-benzyl-2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915613
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911493
4-N-benzyl-2-N-(5-chloro-2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915556
2-N-(5-chloro-2-methylphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916415
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928205
2-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916144
2-N-[(2-methoxyphenyl)methyl]-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916343
2-N-(5-chloro-2-methylphenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922752
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948357
4-N-(4-chloro-2,5-dimethoxyphenyl)-2-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928254
2-N-(3,5-dimethylphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916401
2-N-(2-chlorophenyl)-4-N-[(4-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918017

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine (CID 112916463) is 2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(Nc2nc(C)cc(NCc3ccc(C)cc3)n2)c(OC)cc1Cl.
What is the InChIKey of 2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is KNHCQXZVLWXNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13-5-7-15(8-6-13)12-23-20-9-14(2)24-21(26-20)25-17-11-18(27-3)16(22)10-19(17)28-4/h5-11H,12H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine?
2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-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-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112916463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).