6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine

C20H16BrN5O — CID 19148613

IUPAC6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine
SMILESCc1ccc(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2N)cc1
InChIInChI=1S/C20H16BrN5O/c1-12-4-6-13(7-5-12)26-19-17(22)20(25-11-24-19)27-16-9-8-15(21)14-3-2-10-23-18(14)16/h2-11H,22H2,1H3,(H,24,25,26)
InChIKeyBDANIALDRLRXOH-UHFFFAOYSA-N
MW422.29 g/mol
LogP5.21
Rot. Bonds4

About 6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine

6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine (PubChem CID 19148613) has the molecular formula C20H16BrN5O and a molecular weight of 422.29 g/mol. Its IUPAC name is 6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine
PubChem CID19148613
Molecular FormulaC20H16BrN5O
Molecular Weight422.29 g/mol
Exact Mass421.05
IUPAC Name6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine
SMILESCc1ccc(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2N)cc1
InChIInChI=1S/C20H16BrN5O/c1-12-4-6-13(7-5-12)26-19-17(22)20(25-11-24-19)27-16-9-8-15(21)14-3-2-10-23-18(14)16/h2-11H,22H2,1H3,(H,24,25,26)
InChIKeyBDANIALDRLRXOH-UHFFFAOYSA-N
XLogP5.21
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(5-bromoquinolin-8-yl)oxy-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144661
6-(5-bromoquinolin-8-yl)oxy-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22545032
2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
CID 19149539
6-(5-bromoquinolin-8-yl)oxy-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19148505
4-N-(1,3-benzothiazol-2-yl)-6-(5-bromoquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19146006
6-(5-bromoquinolin-8-yl)oxy-4-N-[(2-chlorophenyl)methyl]pyrimidine-4,5-diamine
CID 19152823
6-(5-bromoquinolin-8-yl)oxy-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19137011
4-(5-bromoquinolin-8-yl)oxy-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
CID 19152831
4-N-(4-propan-2-ylphenyl)-6-quinolin-8-yloxypyrimidine-4,5-diamine
CID 22547806
6-(4-methylphenoxy)-4-N-phenylpyrimidine-4,5-diamine
CID 19147718
N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22537597
4-N-(4-bromophenyl)-6-naphthalen-1-yloxypyrimidine-4,5-diamine
CID 22541455

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine (CID 19148613) is 6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine is Cc1ccc(Nc2ncnc(Oc3ccc(Br)c4cccnc34)c2N)cc1.
What is the InChIKey of 6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine?
The InChIKey is BDANIALDRLRXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O/c1-12-4-6-13(7-5-12)26-19-17(22)20(25-11-24-19)27-16-9-8-15(21)14-3-2-10-23-18(14)16/h2-11H,22H2,1H3,(H,24,25,26).
What are the key properties of 6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine?
6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine has a molecular weight of 422.29 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromoquinolin-8-yl)oxy-4-N-(4-methylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19148613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).