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

C19H24N4O3 — CID 109321533

IUPACethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(C(=O)NC(C)CC)n2)cc1
InChIInChI=1S/C19H24N4O3/c1-5-12(3)20-17(24)16-11-13(4)21-19(23-16)22-15-9-7-14(8-10-15)18(25)26-6-2/h7-12H,5-6H2,1-4H3,(H,20,24)(H,21,22,23)
InChIKeyKLGBJBIRDVXRKI-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.23
Rot. Bonds7

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

ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 109321533) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID109321533
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nameethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(C(=O)NC(C)CC)n2)cc1
InChIInChI=1S/C19H24N4O3/c1-5-12(3)20-17(24)16-11-13(4)21-19(23-16)22-15-9-7-14(8-10-15)18(25)26-6-2/h7-12H,5-6H2,1-4H3,(H,20,24)(H,21,22,23)
InChIKeyKLGBJBIRDVXRKI-UHFFFAOYSA-N
XLogP3.23
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109321493
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297417
N-butan-2-yl-2-(2,3-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109321464
N-butan-2-yl-2-(tert-butylamino)-6-methylpyrimidine-4-carboxamide
CID 109321438
2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108796609
N-butan-2-yl-2-(2-tert-butylanilino)-6-methylpyrimidine-4-carboxamide
CID 109321474
methyl 4-[[6-methyl-2-(4-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109335103
methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109335183
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
N-butan-2-yl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109297361
N-(4-acetylphenyl)-2-(butan-2-ylamino)-6-methylpyrimidine-4-carboxamide
CID 109321317

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate (CID 109321533) is ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(C)cc(C(=O)NC(C)CC)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is KLGBJBIRDVXRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-5-12(3)20-17(24)16-11-13(4)21-19(23-16)22-15-9-7-14(8-10-15)18(25)26-6-2/h7-12H,5-6H2,1-4H3,(H,20,24)(H,21,22,23).
What are the key properties of ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 356.43 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109321533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).