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

C19H22N4O3 — CID 109313344

IUPACmethyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)N3CCCCCC3)n2)c1
InChIInChI=1S/C19H22N4O3/c1-26-18(25)14-7-6-8-15(13-14)21-19-20-10-9-16(22-19)17(24)23-11-4-2-3-5-12-23/h6-10,13H,2-5,11-12H2,1H3,(H,20,21,22)
InChIKeyLXHVHWDFTAOAIW-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.02
Rot. Bonds4

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

methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109313344) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109313344
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)N3CCCCCC3)n2)c1
InChIInChI=1S/C19H22N4O3/c1-26-18(25)14-7-6-8-15(13-14)21-19-20-10-9-16(22-19)17(24)23-11-4-2-3-5-12-23/h6-10,13H,2-5,11-12H2,1H3,(H,20,21,22)
InChIKeyLXHVHWDFTAOAIW-UHFFFAOYSA-N
XLogP3.02
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298556
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585
N-[3-[[4-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109297792
methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109249344
1-[3-[[4-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109300644
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
[2-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298574
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109316787
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951
methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109218594
methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112898963

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate (CID 109313344) is methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(C(=O)N3CCCCCC3)n2)c1.
What is the InChIKey of methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is LXHVHWDFTAOAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-18(25)14-7-6-8-15(13-14)21-19-20-10-9-16(22-19)17(24)23-11-4-2-3-5-12-23/h6-10,13H,2-5,11-12H2,1H3,(H,20,21,22).
What are the key properties of methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109313344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).