6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine

C22H20ClN5O — CID 19144945

IUPAC6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine
SMILESCc1ccc2cccc(Nc3ncnc(Oc4cc(C)c(Cl)c(C)c4)c3N)c2n1
InChIInChI=1S/C22H20ClN5O/c1-12-9-16(10-13(2)18(12)23)29-22-19(24)21(25-11-26-22)28-17-6-4-5-15-8-7-14(3)27-20(15)17/h4-11H,24H2,1-3H3,(H,25,26,28)
InChIKeyLWAKABKZYYIKOZ-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.72
Rot. Bonds4

About 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine

6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine (PubChem CID 19144945) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine
PubChem CID19144945
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine
SMILESCc1ccc2cccc(Nc3ncnc(Oc4cc(C)c(Cl)c(C)c4)c3N)c2n1
InChIInChI=1S/C22H20ClN5O/c1-12-9-16(10-13(2)18(12)23)29-22-19(24)21(25-11-26-22)28-17-6-4-5-15-8-7-14(3)27-20(15)17/h4-11H,24H2,1-3H3,(H,25,26,28)
InChIKeyLWAKABKZYYIKOZ-UHFFFAOYSA-N
XLogP5.72
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2-methylquinolin-8-yl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19144947
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
CID 22544181
4-N-(2,5-dichlorophenyl)-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19141921
4-N-(2,4-dimethylphenyl)-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19141896
methyl 2-[[5-amino-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-4-yl]amino]benzoate
CID 19146270
6-N-(3-chlorophenyl)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
CID 19144885
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144668
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2,5-difluorophenyl)pyrimidine-4,5-diamine
CID 19153183
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 22541174
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
CID 19144907
6-N-(2-methylquinolin-8-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 19135607
4-N-(5-chloro-2-methylphenyl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543594

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine (CID 19144945) is 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine is Cc1ccc2cccc(Nc3ncnc(Oc4cc(C)c(Cl)c(C)c4)c3N)c2n1.
What is the InChIKey of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine?
The InChIKey is LWAKABKZYYIKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-12-9-16(10-13(2)18(12)23)29-22-19(24)21(25-11-26-22)28-17-6-4-5-15-8-7-14(3)27-20(15)17/h4-11H,24H2,1-3H3,(H,25,26,28).
What are the key properties of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine?
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine has a molecular weight of 405.89 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19144945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).