methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate

C12H11ClN4O2 — CID 177316720

IUPACmethyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Cl)ncc2N)cc1
InChIInChI=1S/C12H11ClN4O2/c1-19-11(18)7-2-4-8(5-3-7)16-10-9(14)6-15-12(13)17-10/h2-6H,14H2,1H3,(H,15,16,17)
InChIKeyGDPSWQQBYIHXBB-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.24
Rot. Bonds3

About methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate

methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate (PubChem CID 177316720) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate
PubChem CID177316720
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Namemethyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Cl)ncc2N)cc1
InChIInChI=1S/C12H11ClN4O2/c1-19-11(18)7-2-4-8(5-3-7)16-10-9(14)6-15-12(13)17-10/h2-6H,14H2,1H3,(H,15,16,17)
InChIKeyGDPSWQQBYIHXBB-UHFFFAOYSA-N
XLogP2.24
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid
CID 123847132
methyl 4-[(5-amino-3-methyl-2-pyridinyl)amino]benzoate
CID 82482908
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane
CID 144742959
methyl 5-amino-6-(4-chloroanilino)pyridine-2-carboxylate
CID 114405170
methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
CID 135575665
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149489
methyl 4-(2-aminoanilino)benzoate
CID 68667054
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
methyl 5-amino-6-(4-methoxyanilino)pyridine-2-carboxylate
CID 114404918

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate (CID 177316720) is methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2nc(Cl)ncc2N)cc1.
What is the InChIKey of methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate?
The InChIKey is GDPSWQQBYIHXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-19-11(18)7-2-4-8(5-3-7)16-10-9(14)6-15-12(13)17-10/h2-6H,14H2,1H3,(H,15,16,17).
What are the key properties of methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate?
methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate has a molecular weight of 278.70 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 177316720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).