ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate

C20H24N4O3 — CID 109355569

IUPACethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(N3CCCCCC3)ncn2)cc1
InChIInChI=1S/C20H24N4O3/c1-2-27-20(26)15-7-9-16(10-8-15)23-19(25)17-13-18(22-14-21-17)24-11-5-3-4-6-12-24/h7-10,13-14H,2-6,11-12H2,1H3,(H,23,25)
InChIKeyVOWUKNHZRRYZKY-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.29
Rot. Bonds5

About ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate

ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109355569) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109355569
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nameethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(N3CCCCCC3)ncn2)cc1
InChIInChI=1S/C20H24N4O3/c1-2-27-20(26)15-7-9-16(10-8-15)23-19(25)17-13-18(22-14-21-17)24-11-5-3-4-6-12-24/h7-10,13-14H,2-6,11-12H2,1H3,(H,23,25)
InChIKeyVOWUKNHZRRYZKY-UHFFFAOYSA-N
XLogP3.29
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-(4-formylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109345684
ethyl 4-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]benzoate
CID 109166245
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352825
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109341612
6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109355558
6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109355588
ethyl 4-[[6-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109347370
N-(3-acetylphenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 91628628
6-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109345059
ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109339975
6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109355592
ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109353818

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate (CID 109355569) is ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(N3CCCCCC3)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is VOWUKNHZRRYZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-2-27-20(26)15-7-9-16(10-8-15)23-19(25)17-13-18(22-14-21-17)24-11-5-3-4-6-12-24/h7-10,13-14H,2-6,11-12H2,1H3,(H,23,25).
What are the key properties of ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 368.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109355569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).