benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate

C20H18ClN3O4 — CID 19876588

IUPACbenzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate
SMILESCOc1cc(OC)nc(Nc2cccc(Cl)c2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H18ClN3O4/c1-26-16-11-17(27-2)24-20(23-16)22-15-10-6-9-14(21)18(15)19(25)28-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeySQUYSOVEKDOCMC-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.25
Rot. Bonds7

About benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate

benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate (PubChem CID 19876588) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namebenzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate
PubChem CID19876588
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Namebenzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate
SMILESCOc1cc(OC)nc(Nc2cccc(Cl)c2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H18ClN3O4/c1-26-16-11-17(27-2)24-20(23-16)22-15-10-6-9-14(21)18(15)19(25)28-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeySQUYSOVEKDOCMC-UHFFFAOYSA-N
XLogP4.25
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate?
The IUPAC name of benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate (CID 19876588) is benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate?
The canonical SMILES for benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate is COc1cc(OC)nc(Nc2cccc(Cl)c2C(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate?
The InChIKey is SQUYSOVEKDOCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-26-16-11-17(27-2)24-20(23-16)22-15-10-6-9-14(21)18(15)19(25)28-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,22,23,24).
What are the key properties of benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate?
benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate has a molecular weight of 399.83 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 19876588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).