6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine

C26H21ClN6O — CID 22643238

IUPAC6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine
SMILESCOc1cccc(-c2cc(N)c3cc(Nc4cc(-c5ccc(Cl)cc5)nc(N)n4)ccc3n2)c1
InChIInChI=1S/C26H21ClN6O/c1-34-19-4-2-3-16(11-19)23-13-21(28)20-12-18(9-10-22(20)31-23)30-25-14-24(32-26(29)33-25)15-5-7-17(27)8-6-15/h2-14H,1H3,(H2,28,31)(H3,29,30,32,33)
InChIKeyCJSVGJIGUYTIJA-UHFFFAOYSA-N
MW468.95 g/mol
LogP5.93
Rot. Bonds5

About 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine

6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine (PubChem CID 22643238) has the molecular formula C26H21ClN6O and a molecular weight of 468.95 g/mol. Its IUPAC name is 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine
PubChem CID22643238
Molecular FormulaC26H21ClN6O
Molecular Weight468.95 g/mol
Exact Mass468.15
IUPAC Name6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine
SMILESCOc1cccc(-c2cc(N)c3cc(Nc4cc(-c5ccc(Cl)cc5)nc(N)n4)ccc3n2)c1
InChIInChI=1S/C26H21ClN6O/c1-34-19-4-2-3-16(11-19)23-13-21(28)20-12-18(9-10-22(20)31-23)30-25-14-24(32-26(29)33-25)15-5-7-17(27)8-6-15/h2-14H,1H3,(H2,28,31)(H3,29,30,32,33)
InChIKeyCJSVGJIGUYTIJA-UHFFFAOYSA-N
XLogP5.93
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.95
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine?
The IUPAC name of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine (CID 22643238) is 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine.
What is the SMILES notation for 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine?
The canonical SMILES for 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine is COc1cccc(-c2cc(N)c3cc(Nc4cc(-c5ccc(Cl)cc5)nc(N)n4)ccc3n2)c1.
What is the InChIKey of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine?
The InChIKey is CJSVGJIGUYTIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O/c1-34-19-4-2-3-16(11-19)23-13-21(28)20-12-18(9-10-22(20)31-23)30-25-14-24(32-26(29)33-25)15-5-7-17(27)8-6-15/h2-14H,1H3,(H2,28,31)(H3,29,30,32,33).
What are the key properties of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine?
6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine has a molecular weight of 468.95 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine is sourced from PubChem (CID 22643238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).