ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate

C18H22N4O3 — CID 109262560

IUPACethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(N(CC)CC)nc2)cc1
InChIInChI=1S/C18H22N4O3/c1-4-22(5-2)18-19-11-14(12-20-18)16(23)21-15-9-7-13(8-10-15)17(24)25-6-3/h7-12H,4-6H2,1-3H3,(H,21,23)
InChIKeyFKABHNRRLOCIGP-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.75
Rot. Bonds7

About ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate

ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109262560) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109262560
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(N(CC)CC)nc2)cc1
InChIInChI=1S/C18H22N4O3/c1-4-22(5-2)18-19-11-14(12-20-18)16(23)21-15-9-7-13(8-10-15)17(24)25-6-3/h7-12H,4-6H2,1-3H3,(H,21,23)
InChIKeyFKABHNRRLOCIGP-UHFFFAOYSA-N
XLogP2.75
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267693
ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266034
ethyl 4-[[5-(diethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109238980
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
ethyl 4-[[6-[2-(dimethylamino)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109153832
ethyl 4-[[4-(diethylcarbamoyl)benzoyl]amino]benzoate
CID 109048450
ethyl 4-[[6-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109152217
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266662
methyl 4-[[6-(diethylamino)pyridine-3-carbonyl]amino]benzoate
CID 48650816
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
2-[benzyl(ethyl)amino]-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109258493
ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate (CID 109262560) is ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cnc(N(CC)CC)nc2)cc1.
What is the InChIKey of ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is FKABHNRRLOCIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-22(5-2)18-19-11-14(12-20-18)16(23)21-15-9-7-13(8-10-15)17(24)25-6-3/h7-12H,4-6H2,1-3H3,(H,21,23).
What are the key properties of ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate?
ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109262560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).