ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C13H22N4O3 — CID 43348772

IUPACethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCNCC2)NC(=O)NC1
InChIInChI=1S/C13H22N4O3/c1-2-20-12(18)10-8-15-13(19)16-11(10)9-17-6-3-4-14-5-7-17/h14H,2-9H2,1H3,(H2,15,16,19)
InChIKeyMJIQLLRIYOWTNJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP-0.59
Rot. Bonds4

About ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 43348772) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID43348772
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nameethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCNCC2)NC(=O)NC1
InChIInChI=1S/C13H22N4O3/c1-2-20-12(18)10-8-15-13(19)16-11(10)9-17-6-3-4-14-5-7-17/h14H,2-9H2,1H3,(H2,15,16,19)
InChIKeyMJIQLLRIYOWTNJ-UHFFFAOYSA-N
XLogP-0.59
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33055290
ethyl 6-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 115873491
ethyl 6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 103577213
ethyl 6-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 114398811
ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8555991
ethyl 6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27995690
ethyl 2-oxo-6-[[(2R)-2-phenylmorpholin-4-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 36734020
ethyl 6-(azocan-1-ium-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8550075
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl 6-[[(2R)-2-benzylpyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 32746684
ethyl 6-[[3-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55825997
ethyl 6-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33458844

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 43348772) is ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCNCC2)NC(=O)NC1.
What is the InChIKey of ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MJIQLLRIYOWTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-2-20-12(18)10-8-15-13(19)16-11(10)9-17-6-3-4-14-5-7-17/h14H,2-9H2,1H3,(H2,15,16,19).
What are the key properties of ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 282.34 g/mol, XLogP of -0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,4-diazepan-1-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 43348772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).