ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate

C25H26N6O4 — CID 67618162

IUPACethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate
SMILESCCCc1[nH]c(=O)n(CC(=O)OCC)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H26N6O4/c1-3-7-21-20(24(33)31(25(34)26-21)15-22(32)35-4-2)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23-27-29-30-28-23/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,26,34)(H,27,28,29,30)
InChIKeyTWOLPHODHAZUCD-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.49
Rot. Bonds9

About ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate

ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate (PubChem CID 67618162) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate
PubChem CID67618162
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Nameethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate
SMILESCCCc1[nH]c(=O)n(CC(=O)OCC)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H26N6O4/c1-3-7-21-20(24(33)31(25(34)26-21)15-22(32)35-4-2)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23-27-29-30-28-23/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,26,34)(H,27,28,29,30)
InChIKeyTWOLPHODHAZUCD-UHFFFAOYSA-N
XLogP2.49
TPSA135.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 54434758
2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one
CID 91934767
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
ethyl 3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971680
methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54251423
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741156
5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione
CID 135744239
4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291
1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 67839838
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-thiazole-5-carboxylic acid
CID 67869168
ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate
CID 54253587
1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 67921146

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate (CID 67618162) is ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate is CCCc1[nH]c(=O)n(CC(=O)OCC)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate?
The InChIKey is TWOLPHODHAZUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-3-7-21-20(24(33)31(25(34)26-21)15-22(32)35-4-2)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23-27-29-30-28-23/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,26,34)(H,27,28,29,30).
What are the key properties of ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate?
ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate has a molecular weight of 474.52 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate is sourced from PubChem (CID 67618162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).