ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate

C18H22N4O3 — CID 109340941

IUPACethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C(=O)NC(C)CC)ncn1
InChIInChI=1S/C18H22N4O3/c1-4-12(3)21-17(23)15-10-16(20-11-19-15)22-14-9-7-6-8-13(14)18(24)25-5-2/h6-12H,4-5H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyZRUPTRWGWRIQFR-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.93
Rot. Bonds7

About ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109340941) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109340941
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C(=O)NC(C)CC)ncn1
InChIInChI=1S/C18H22N4O3/c1-4-12(3)21-17(23)15-10-16(20-11-19-15)22-14-9-7-6-8-13(14)18(24)25-5-2/h6-12H,4-5H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyZRUPTRWGWRIQFR-UHFFFAOYSA-N
XLogP2.93
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340901
N-butan-2-yl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 109340845
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357072
ethyl 2-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339404
ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109355963
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
N-butan-2-yl-6-(2-methoxy-5-methylanilino)pyrimidine-4-carboxamide
CID 109340888
ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112855434
ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359813
methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855585
ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357982
ethyl 2-[[6-(1-phenylethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109347622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109340941) is ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(C(=O)NC(C)CC)ncn1.
What is the InChIKey of ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is ZRUPTRWGWRIQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-12(3)21-17(23)15-10-16(20-11-19-15)22-14-9-7-6-8-13(14)18(24)25-5-2/h6-12H,4-5H2,1-3H3,(H,21,23)(H,19,20,22).
What are the key properties of ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109340941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).