methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate

C19H22N4O3 — CID 109265014

IUPACmethyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(N3CCCCCC3)nc2)c1
InChIInChI=1S/C19H22N4O3/c1-26-18(25)14-7-6-8-16(11-14)22-17(24)15-12-20-19(21-13-15)23-9-4-2-3-5-10-23/h6-8,11-13H,2-5,9-10H2,1H3,(H,22,24)
InChIKeyITTHAYYKKIJHRF-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.90
Rot. Bonds4

About methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate

methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109265014) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109265014
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(N3CCCCCC3)nc2)c1
InChIInChI=1S/C19H22N4O3/c1-26-18(25)14-7-6-8-16(11-14)22-17(24)15-12-20-19(21-13-15)23-9-4-2-3-5-10-23/h6-8,11-13H,2-5,9-10H2,1H3,(H,22,24)
InChIKeyITTHAYYKKIJHRF-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2-pyrrolidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109249479
methyl 3-[(5-piperidin-1-ylpyrazine-2-carbonyl)amino]benzoate
CID 109274586
2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109265005
N-(4-methoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250209
2-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 20959316
3-methyl-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298426
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
CID 109049175
N-(3,5-dimethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959323
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
N-(3,4-dimethylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959344
methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247601
N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide
CID 109265010

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate (CID 109265014) is methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnc(N3CCCCCC3)nc2)c1.
What is the InChIKey of methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is ITTHAYYKKIJHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-18(25)14-7-6-8-16(11-14)22-17(24)15-12-20-19(21-13-15)23-9-4-2-3-5-10-23/h6-8,11-13H,2-5,9-10H2,1H3,(H,22,24).
What are the key properties of methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate?
methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109265014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).