3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C30H32N7O4+ — CID 163759394

IUPAC3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(CC)n(-c2ncc(OCC)c[nH+]2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)nc1
InChIInChI=1S/C30H31N7O4/c1-4-7-12-25-23(28(38)37(26(5-2)34-25)29-32-17-20(18-33-29)40-6-3)15-19-13-14-24(31-16-19)21-10-8-9-11-22(21)27-35-30(39)41-36-27/h8-11,13-14,16-18H,4-7,12,15H2,1-3H3,(H,35,36,39)/p+1
InChIKeyLWWOZDDHHNVVIA-UHFFFAOYSA-O
MW554.63 g/mol
LogP3.74
Rot. Bonds11

About 3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 163759394) has the molecular formula C30H32N7O4+ and a molecular weight of 554.63 g/mol. Its IUPAC name is 3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID163759394
Molecular FormulaC30H32N7O4+
Molecular Weight554.63 g/mol
Exact Mass554.25
IUPAC Name3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(CC)n(-c2ncc(OCC)c[nH+]2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)nc1
InChIInChI=1S/C30H31N7O4/c1-4-7-12-25-23(28(38)37(26(5-2)34-25)29-32-17-20(18-33-29)40-6-3)15-19-13-14-24(31-16-19)21-10-8-9-11-22(21)27-35-30(39)41-36-27/h8-11,13-14,16-18H,4-7,12,15H2,1-3H3,(H,35,36,39)/p+1
InChIKeyLWWOZDDHHNVVIA-UHFFFAOYSA-O
XLogP3.74
TPSA142.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;3-[2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053057
3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955811
3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
CID 136501909
3-[2-[4-[[4-butyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955812
6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one
CID 51348032
2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
CID 141371783
potassium;3-[2-[4-[(1-benzyl-4-butyl-2-methoxy-6-oxopyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053205
2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
CID 141371781
3-[2-[4-[[1-(1-benzofuran-5-yl)-4-butyl-2-ethyl-6-oxopyrimidin-5-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143886447
CID 162167558
CID 162167558
potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053131
potassium;hydride;3-[2-[4-[[1-[4-(1-methoxypropan-2-yloxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173052936

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 163759394) is 3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(CC)n(-c2ncc(OCC)c[nH+]2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)nc1.
What is the InChIKey of 3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is LWWOZDDHHNVVIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31N7O4/c1-4-7-12-25-23(28(38)37(26(5-2)34-25)29-32-17-20(18-33-29)40-6-3)15-19-13-14-24(31-16-19)21-10-8-9-11-22(21)27-35-30(39)41-36-27/h8-11,13-14,16-18H,4-7,12,15H2,1-3H3,(H,35,36,39)/p+1.
What are the key properties of 3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 554.63 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 163759394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).