methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate

C18H22N4O2 — CID 112901585

IUPACmethyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(N3CCCCCC3)n2)c1
InChIInChI=1S/C18H22N4O2/c1-24-17(23)14-7-6-8-15(13-14)20-18-19-10-9-16(21-18)22-11-4-2-3-5-12-22/h6-10,13H,2-5,11-12H2,1H3,(H,19,20,21)
InChIKeyDFHFPWFCLWWEFU-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.39
Rot. Bonds4

About methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate (PubChem CID 112901585) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
PubChem CID112901585
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namemethyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(N3CCCCCC3)n2)c1
InChIInChI=1S/C18H22N4O2/c1-24-17(23)14-7-6-8-15(13-14)20-18-19-10-9-16(21-18)22-11-4-2-3-5-12-22/h6-10,13H,2-5,11-12H2,1H3,(H,19,20,21)
InChIKeyDFHFPWFCLWWEFU-UHFFFAOYSA-N
XLogP3.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112898963
N-[3-[(4-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112884566
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112934184
N-[3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112883935
methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112957918
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112912186
methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109249344
4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 112901537
methyl 3-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902928
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate (CID 112901585) is methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(N3CCCCCC3)n2)c1.
What is the InChIKey of methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is DFHFPWFCLWWEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-17(23)14-7-6-8-15(13-14)20-18-19-10-9-16(21-18)22-11-4-2-3-5-12-22/h6-10,13H,2-5,11-12H2,1H3,(H,19,20,21).
What are the key properties of methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112901585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).