ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate

C20H19N5O4 — CID 146540751

IUPACethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(C(C)NC(=O)c2cc(=O)[nH]c(-c3ncccn3)n2)cc1
InChIInChI=1S/C20H19N5O4/c1-3-29-20(28)14-7-5-13(6-8-14)12(2)23-19(27)15-11-16(26)25-18(24-15)17-21-9-4-10-22-17/h4-12H,3H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyPSOAOIJKRCOYKQ-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.89
Rot. Bonds6

About ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate

ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate (PubChem CID 146540751) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate
PubChem CID146540751
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Nameethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(C(C)NC(=O)c2cc(=O)[nH]c(-c3ncccn3)n2)cc1
InChIInChI=1S/C20H19N5O4/c1-3-29-20(28)14-7-5-13(6-8-14)12(2)23-19(27)15-11-16(26)25-18(24-15)17-21-9-4-10-22-17/h4-12H,3H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyPSOAOIJKRCOYKQ-UHFFFAOYSA-N
XLogP1.89
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate with MolForge

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)ethyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982620
[4-[(1R)-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]phenyl] hypofluorite
CID 136983135
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137126165
N-[(1R)-1-(4-cyclopropylphenyl)ethyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982694
6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136983137
ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate
CID 147304198
N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136983000
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729
N-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982732
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982704
6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1H-pyrimidine-4-carboxamide
CID 144874363

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate?
The IUPAC name of ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate (CID 146540751) is ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate?
The canonical SMILES for ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate is CCOC(=O)c1ccc(C(C)NC(=O)c2cc(=O)[nH]c(-c3ncccn3)n2)cc1.
What is the InChIKey of ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate?
The InChIKey is PSOAOIJKRCOYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-3-29-20(28)14-7-5-13(6-8-14)12(2)23-19(27)15-11-16(26)25-18(24-15)17-21-9-4-10-22-17/h4-12H,3H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate?
ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate has a molecular weight of 393.40 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate is sourced from PubChem (CID 146540751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).