3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

C17H22N4O4 — CID 137341082

IUPAC3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CCCN(C(=O)c3ccco3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H22N4O4/c1-13-12-15(22)21(17(24)18-13)10-8-19-5-3-6-20(9-7-19)16(23)14-4-2-11-25-14/h2,4,11-12H,3,5-10H2,1H3,(H,18,24)
InChIKeyFKCKQAOHYRRBBY-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.29
Rot. Bonds4

About 3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 137341082) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID137341082
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CCCN(C(=O)c3ccco3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H22N4O4/c1-13-12-15(22)21(17(24)18-13)10-8-19-5-3-6-20(9-7-19)16(23)14-4-2-11-25-14/h2,4,11-12H,3,5-10H2,1H3,(H,18,24)
InChIKeyFKCKQAOHYRRBBY-UHFFFAOYSA-N
XLogP0.29
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 55119191
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone
CID 95124402
4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 90508799
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
6-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 53107533
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070
6-methyl-3-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]-1H-pyrimidine-2,4-dione
CID 91836009

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 137341082) is 3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(CCN2CCCN(C(=O)c3ccco3)CC2)c(=O)[nH]1.
What is the InChIKey of 3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is FKCKQAOHYRRBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-13-12-15(22)21(17(24)18-13)10-8-19-5-3-6-20(9-7-19)16(23)14-4-2-11-25-14/h2,4,11-12H,3,5-10H2,1H3,(H,18,24).
What are the key properties of 3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 346.39 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 137341082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).