methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate

C26H27ClN6O4 — CID 67756462

IUPACmethyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate
SMILESCCCCc1nc(C)c(C(=O)OC)c(=O)n1Cc1ccc(OCc2ccc(-c3nn[nH]n3)cc2Cl)cc1
InChIInChI=1S/C26H27ClN6O4/c1-4-5-6-22-28-16(2)23(26(35)36-3)25(34)33(22)14-17-7-11-20(12-8-17)37-15-19-10-9-18(13-21(19)27)24-29-31-32-30-24/h7-13H,4-6,14-15H2,1-3H3,(H,29,30,31,32)
InChIKeyZPBPALKLZUPGOJ-UHFFFAOYSA-N
MW522.99 g/mol
LogP4.14
Rot. Bonds10

About methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate

methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate (PubChem CID 67756462) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate
PubChem CID67756462
Molecular FormulaC26H27ClN6O4
Molecular Weight522.99 g/mol
Exact Mass522.18
IUPAC Namemethyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate
SMILESCCCCc1nc(C)c(C(=O)OC)c(=O)n1Cc1ccc(OCc2ccc(-c3nn[nH]n3)cc2Cl)cc1
InChIInChI=1S/C26H27ClN6O4/c1-4-5-6-22-28-16(2)23(26(35)36-3)25(34)33(22)14-17-7-11-20(12-8-17)37-15-19-10-9-18(13-21(19)27)24-29-31-32-30-24/h7-13H,4-6,14-15H2,1-3H3,(H,29,30,31,32)
InChIKeyZPBPALKLZUPGOJ-UHFFFAOYSA-N
XLogP4.14
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate with MolForge

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Related Compounds

2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
CID 67757410
2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
CID 67756659
2-butyl-5-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
CID 67757362
2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942283
2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19100846
methyl 2-[[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]methyl]benzoate
CID 19939367
[2-butyl-5-chloro-3-[[6-(2H-tetrazol-5-yl)naphthalen-2-yl]methyl]imidazol-4-yl]methanol
CID 15699054
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 67801817
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
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-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;sulfuric acid
CID 71465117

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate?
The IUPAC name of methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate (CID 67756462) is methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate is CCCCc1nc(C)c(C(=O)OC)c(=O)n1Cc1ccc(OCc2ccc(-c3nn[nH]n3)cc2Cl)cc1.
What is the InChIKey of methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate?
The InChIKey is ZPBPALKLZUPGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-4-5-6-22-28-16(2)23(26(35)36-3)25(34)33(22)14-17-7-11-20(12-8-17)37-15-19-10-9-18(13-21(19)27)24-29-31-32-30-24/h7-13H,4-6,14-15H2,1-3H3,(H,29,30,31,32).
What are the key properties of methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate?
methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate has a molecular weight of 522.99 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 67756462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).