5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid

C14H14ClN3O3 — CID 43614487

IUPAC5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2nc(C)cc(C)n2)c(Cl)cc1C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-7-4-8(2)17-14(16-7)18-11-6-12(21-3)9(13(19)20)5-10(11)15/h4-6H,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyPWFQKTTWVDBDSP-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.20
Rot. Bonds4

About 5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid

5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid (PubChem CID 43614487) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid
PubChem CID43614487
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2nc(C)cc(C)n2)c(Cl)cc1C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-7-4-8(2)17-14(16-7)18-11-6-12(21-3)9(13(19)20)5-10(11)15/h4-6H,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyPWFQKTTWVDBDSP-UHFFFAOYSA-N
XLogP3.20
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methoxybenzoic acid
CID 60922188
5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid
CID 108804649
5-chloro-2-methoxy-4-(1,3-thiazol-2-ylamino)benzoic acid
CID 43614491
5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid
CID 43646818
5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
3-chloro-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115973066
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
5-chloro-2-methoxy-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 45429951
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60860077
2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115972944

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid (CID 43614487) is 5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid is COc1cc(Nc2nc(C)cc(C)n2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid?
The InChIKey is PWFQKTTWVDBDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-7-4-8(2)17-14(16-7)18-11-6-12(21-3)9(13(19)20)5-10(11)15/h4-6H,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid?
5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid has a molecular weight of 307.74 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid is sourced from PubChem (CID 43614487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).