2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid

C14H14ClN3O3 — CID 66333309

IUPAC2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCCOc1cc(Nc2ccc(Cl)c(C(=O)O)c2)nc(C)n1
InChIInChI=1S/C14H14ClN3O3/c1-3-21-13-7-12(16-8(2)17-13)18-9-4-5-11(15)10(6-9)14(19)20/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyDVEPLMQRASQTKM-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.28
Rot. Bonds5

About 2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid

2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 66333309) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
PubChem CID66333309
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCCOc1cc(Nc2ccc(Cl)c(C(=O)O)c2)nc(C)n1
InChIInChI=1S/C14H14ClN3O3/c1-3-21-13-7-12(16-8(2)17-13)18-9-4-5-11(15)10(6-9)14(19)20/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyDVEPLMQRASQTKM-UHFFFAOYSA-N
XLogP3.28
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331229
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625
1-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 42474616
5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 66332455
2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide
CID 42474455
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-ethylbutanamide
CID 42474406
2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136958542
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide
CID 42474427
4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine
CID 66333720
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]acetic acid
CID 66332295
3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474827

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid (CID 66333309) is 2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid is CCOc1cc(Nc2ccc(Cl)c(C(=O)O)c2)nc(C)n1.
What is the InChIKey of 2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is DVEPLMQRASQTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-3-21-13-7-12(16-8(2)17-13)18-9-4-5-11(15)10(6-9)14(19)20/h4-7H,3H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid?
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 307.74 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 66333309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).