methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate

C33H24Cl4N6O4 — CID 167590556

IUPACmethyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate
SMILESCOC(=O)c1c(Cl)ccc(N(C)c2ncc3ccccc3n2)c1Cl.COC(=O)c1c(Cl)ccc(Nc2ncc3ccccc3n2)c1Cl
InChIInChI=1S/C17H13Cl2N3O2.C16H11Cl2N3O2/c1-22(17-20-9-10-5-3-4-6-12(10)21-17)13-8-7-11(18)14(15(13)19)16(23)24-2;1-23-15(22)13-10(17)6-7-12(14(13)18)21-16-19-8-9-4-2-3-5-11(9)20-16/h3-9H,1-2H3;2-8H,1H3,(H,19,20,21)
InChIKeyIJLOIBICSURFPN-UHFFFAOYSA-N
MW710.41 g/mol
LogP8.96
Rot. Bonds6

About methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate

methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate (PubChem CID 167590556) has the molecular formula C33H24Cl4N6O4 and a molecular weight of 710.41 g/mol. Its IUPAC name is methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate
PubChem CID167590556
Molecular FormulaC33H24Cl4N6O4
Molecular Weight710.41 g/mol
Exact Mass708.06
IUPAC Namemethyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate
SMILESCOC(=O)c1c(Cl)ccc(N(C)c2ncc3ccccc3n2)c1Cl.COC(=O)c1c(Cl)ccc(Nc2ncc3ccccc3n2)c1Cl
InChIInChI=1S/C17H13Cl2N3O2.C16H11Cl2N3O2/c1-22(17-20-9-10-5-3-4-6-12(10)21-17)13-8-7-11(18)14(15(13)19)16(23)24-2;1-23-15(22)13-10(17)6-7-12(14(13)18)21-16-19-8-9-4-2-3-5-11(9)20-16/h3-9H,1-2H3;2-8H,1H3,(H,19,20,21)
InChIKeyIJLOIBICSURFPN-UHFFFAOYSA-N
XLogP8.96
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.41
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid
CID 157035738
methyl 3-chloroisoquinoline-4-carboxylate
CID 71748466
methyl 4-[methyl(quinazolin-2-yl)amino]butanoate
CID 114789702
(2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid
CID 166818117
N-(2-ethylphenyl)quinazolin-2-amine
CID 23056755
methyl 4-quinazolin-2-ylbenzoate
CID 156769419
methyl 3-methyl-2-(quinazolin-2-ylamino)butanoate
CID 114788545
methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902133
N-(4-propan-2-yloxy-3-pyridinyl)quinazolin-2-amine
CID 91416949
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
N-methyl-N-prop-1-en-2-ylquinazolin-2-amine
CID 157035873
N-(2-chloroethyl)-N-methylquinazolin-2-amine
CID 114789805

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate?
The IUPAC name of methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate (CID 167590556) is methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate.
What is the SMILES notation for methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate?
The canonical SMILES for methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate is COC(=O)c1c(Cl)ccc(N(C)c2ncc3ccccc3n2)c1Cl.COC(=O)c1c(Cl)ccc(Nc2ncc3ccccc3n2)c1Cl.
What is the InChIKey of methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate?
The InChIKey is IJLOIBICSURFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2.C16H11Cl2N3O2/c1-22(17-20-9-10-5-3-4-6-12(10)21-17)13-8-7-11(18)14(15(13)19)16(23)24-2;1-23-15(22)13-10(17)6-7-12(14(13)18)21-16-19-8-9-4-2-3-5-11(9)20-16/h3-9H,1-2H3;2-8H,1H3,(H,19,20,21).
What are the key properties of methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate?
methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate has a molecular weight of 710.41 g/mol, XLogP of 8.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate is sourced from PubChem (CID 167590556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).