2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate

C26H27N2O5- — CID 91928662

IUPAC2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
SMILESCCCCc1nc(C)c(C(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C26H28N2O5/c1-4-6-11-22-27-17(3)23(26(32)33-5-2)24(29)28(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(30)31/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,30,31)/p-1
InChIKeyDDDKNWUZYAJDHO-UHFFFAOYSA-M
MW447.51 g/mol
LogP3.15
Rot. Bonds9

About 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate

2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate (PubChem CID 91928662) has the molecular formula C26H27N2O5- and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
PubChem CID91928662
Molecular FormulaC26H27N2O5-
Molecular Weight447.51 g/mol
Exact Mass447.19
IUPAC Name2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
SMILESCCCCc1nc(C)c(C(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C26H28N2O5/c1-4-6-11-22-27-17(3)23(26(32)33-5-2)24(29)28(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(30)31/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,30,31)/p-1
InChIKeyDDDKNWUZYAJDHO-UHFFFAOYSA-M
XLogP3.15
TPSA101.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
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CID 67906459
sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate
CID 53323217
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 54076355
3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-(piperidine-1-carbonyl)pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534171
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 173484752
methyl 2-butyl-3-[[4-[2-[1-(methoxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-4-oxoquinazoline-5-carboxylate
CID 19087817
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate?
The IUPAC name of 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate (CID 91928662) is 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate is CCCCc1nc(C)c(C(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.
What is the InChIKey of 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate?
The InChIKey is DDDKNWUZYAJDHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28N2O5/c1-4-6-11-22-27-17(3)23(26(32)33-5-2)24(29)28(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(30)31/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,30,31)/p-1.
What are the key properties of 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate?
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate has a molecular weight of 447.51 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 91928662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).