3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid

C19H24N4O3 — CID 122029405

IUPAC3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESCCOc1ccnc(N2CCCN(Cc3cccc(C(=O)O)c3)CC2)n1
InChIInChI=1S/C19H24N4O3/c1-2-26-17-7-8-20-19(21-17)23-10-4-9-22(11-12-23)14-15-5-3-6-16(13-15)18(24)25/h3,5-8,13H,2,4,9-12,14H2,1H3,(H,24,25)
InChIKeyPYJJCIJISDNEKU-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.29
Rot. Bonds6

About 3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid

3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid (PubChem CID 122029405) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid
PubChem CID122029405
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESCCOc1ccnc(N2CCCN(Cc3cccc(C(=O)O)c3)CC2)n1
InChIInChI=1S/C19H24N4O3/c1-2-26-17-7-8-20-19(21-17)23-10-4-9-22(11-12-23)14-15-5-3-6-16(13-15)18(24)25/h3,5-8,13H,2,4,9-12,14H2,1H3,(H,24,25)
InChIKeyPYJJCIJISDNEKU-UHFFFAOYSA-N
XLogP2.29
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid
CID 122029027
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 115974288
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122034044
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 154580901
2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine
CID 112639380
1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 139009322
4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022127
ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate
CID 24724890
4-chloro-2-pyrrolidin-1-ylpyrimidine;4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 161200423

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid (CID 122029405) is 3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid is CCOc1ccnc(N2CCCN(Cc3cccc(C(=O)O)c3)CC2)n1.
What is the InChIKey of 3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The InChIKey is PYJJCIJISDNEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-2-26-17-7-8-20-19(21-17)23-10-4-9-22(11-12-23)14-15-5-3-6-16(13-15)18(24)25/h3,5-8,13H,2,4,9-12,14H2,1H3,(H,24,25).
What are the key properties of 3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid?
3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid has a molecular weight of 356.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).