4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C19H29N5O4 — CID 122024296

IUPAC4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCOc1ccnc(N2CCCN(C(=O)NC3CCC(C(=O)O)CC3)CC2)n1
InChIInChI=1S/C19H29N5O4/c1-2-28-16-8-9-20-18(22-16)23-10-3-11-24(13-12-23)19(27)21-15-6-4-14(5-7-15)17(25)26/h8-9,14-15H,2-7,10-13H2,1H3,(H,21,27)(H,25,26)
InChIKeyZXYQSYLOEIOUEY-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.74
Rot. Bonds5

About 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024296) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024296
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCOc1ccnc(N2CCCN(C(=O)NC3CCC(C(=O)O)CC3)CC2)n1
InChIInChI=1S/C19H29N5O4/c1-2-28-16-8-9-20-18(22-16)23-10-3-11-24(13-12-23)19(27)21-15-6-4-14(5-7-15)17(25)26/h8-9,14-15H,2-7,10-13H2,1H3,(H,21,27)(H,25,26)
InChIKeyZXYQSYLOEIOUEY-UHFFFAOYSA-N
XLogP1.74
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-cyclopropyl-4-(4-ethoxypyrimidin-2-yl)piperazine-1-carboxamide
CID 126780709
4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022127
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017762
1-[2-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 139009322
3-[(4-ethoxypyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 112636158
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 86905423
N-cyclopentyl-4-(6-ethoxypyridazin-3-yl)piperazine-1-carboxamide
CID 155952713
1-(4-ethoxypyrimidin-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 146142616
4-chloro-2-pyrrolidin-1-ylpyrimidine;4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 161200423
1-(4-ethoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 112635932
N-cycloheptyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990409

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122024296) is 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid is CCOc1ccnc(N2CCCN(C(=O)NC3CCC(C(=O)O)CC3)CC2)n1.
What is the InChIKey of 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZXYQSYLOEIOUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-2-28-16-8-9-20-18(22-16)23-10-3-11-24(13-12-23)19(27)21-15-6-4-14(5-7-15)17(25)26/h8-9,14-15H,2-7,10-13H2,1H3,(H,21,27)(H,25,26).
What are the key properties of 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).