ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate

C14H16N4O2 — CID 122281743

IUPACethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(NC)ncn2)cc1
InChIInChI=1S/C14H16N4O2/c1-3-20-14(19)10-4-6-11(7-5-10)18-13-8-12(15-2)16-9-17-13/h4-9H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeySHWXSEOWQAORDV-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.44
Rot. Bonds5

About ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 122281743) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID122281743
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Nameethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(NC)ncn2)cc1
InChIInChI=1S/C14H16N4O2/c1-3-20-14(19)10-4-6-11(7-5-10)18-13-8-12(15-2)16-9-17-13/h4-9H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeySHWXSEOWQAORDV-UHFFFAOYSA-N
XLogP2.44
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 53259305
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863541
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860689
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109343078
ethyl 4-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860170

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate (CID 122281743) is ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(NC)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is SHWXSEOWQAORDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-3-20-14(19)10-4-6-11(7-5-10)18-13-8-12(15-2)16-9-17-13/h4-9H,3H2,1-2H3,(H2,15,16,17,18).
What are the key properties of ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 272.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 122281743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).