6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione

C17H18ClN3O3 — CID 121146641

IUPAC6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H18ClN3O3/c18-13-6-4-11(5-7-13)12-3-1-2-8-21(10-12)16(23)14-9-15(22)20-17(24)19-14/h4-7,9,12H,1-3,8,10H2,(H2,19,20,22,24)
InChIKeyWOOMXCAKCGKSIL-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.13
Rot. Bonds2

About 6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione

6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 121146641) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID121146641
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H18ClN3O3/c18-13-6-4-11(5-7-13)12-3-1-2-8-21(10-12)16(23)14-9-15(22)20-17(24)19-14/h4-7,9,12H,1-3,8,10H2,(H2,19,20,22,24)
InChIKeyWOOMXCAKCGKSIL-UHFFFAOYSA-N
XLogP2.13
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 121146702
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
6-(3-aminopiperidine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 61297937
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
4-[3-(4-fluorophenyl)azepane-1-carbonyl]-6-hydroxy-1H-pyridin-2-one
CID 121146340
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
(3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146495
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146494
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
3-(4-chlorophenyl)-N-cyclopentylazepane-1-carboxamide
CID 121146751
[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121146514

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 121146641) is 6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is WOOMXCAKCGKSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c18-13-6-4-11(5-7-13)12-3-1-2-8-21(10-12)16(23)14-9-15(22)20-17(24)19-14/h4-7,9,12H,1-3,8,10H2,(H2,19,20,22,24).
What are the key properties of 6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 347.80 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 121146641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).