5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

C17H22N3O3- — CID 134118669

IUPAC5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCCN(CC)c1ccc(Cc2c([O-])n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H23N3O3/c1-5-20(6-2)13-9-7-12(8-10-13)11-14-15(21)18(3)17(23)19(4)16(14)22/h7-10,21H,5-6,11H2,1-4H3/p-1
InChIKeyRHLRFAXKAKPPLY-UHFFFAOYSA-M
MW316.38 g/mol
LogP0.59
Rot. Bonds5

About 5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (PubChem CID 134118669) has the molecular formula C17H22N3O3- and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
PubChem CID134118669
Molecular FormulaC17H22N3O3-
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCCN(CC)c1ccc(Cc2c([O-])n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H23N3O3/c1-5-20(6-2)13-9-7-12(8-10-13)11-14-15(21)18(3)17(23)19(4)16(14)22/h7-10,21H,5-6,11H2,1-4H3/p-1
InChIKeyRHLRFAXKAKPPLY-UHFFFAOYSA-M
XLogP0.59
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-[4-(diethylamino)phenyl]phenyl]methyl]phenyl]-N,N-diethylaniline
CID 57112514
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
3-benzyl-4,5-bis(diethylamino)-6-ethylsulfanyl-1-methylpyridin-2-one
CID 134920731
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
3-benzyl-4,5-bis(diethylamino)-1-methylpyridin-2-one
CID 134920997
4-[[4-(diethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 86063425
4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline
CID 177452620
N-[4-[2-[4-(diethylamino)phenyl]ethyl]phenyl]-N-[4-[2-[4-[2-[4-(diethylamino)phenyl]ethyl]phenyl]ethyl]phenyl]-4-methylaniline
CID 59105713
3-[[4-(dimethylamino)phenyl]methyl]-4-hydroxy-1-methylquinolin-2-one
CID 54707812
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
5-[[4-(diethylamino)phenyl]methylamino]-1-methylpyridin-2-one
CID 60931040
(5S)-5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 27638532

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (CID 134118669) is 5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is CCN(CC)c1ccc(Cc2c([O-])n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The InChIKey is RHLRFAXKAKPPLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N3O3/c1-5-20(6-2)13-9-7-12(8-10-13)11-14-15(21)18(3)17(23)19(4)16(14)22/h7-10,21H,5-6,11H2,1-4H3/p-1.
What are the key properties of 5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate has a molecular weight of 316.38 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethylamino)phenyl]methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 134118669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).