ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate

C26H29N7O2 — CID 10254184

IUPACethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)OCC
InChIInChI=1S/C26H29N7O2/c1-4-6-15-33(25-23(26(34)35-5-2)16-27-18(3)28-25)17-19-11-13-20(14-12-19)21-9-7-8-10-22(21)24-29-31-32-30-24/h7-14,16H,4-6,15,17H2,1-3H3,(H,29,30,31,32)
InChIKeyAOFMMDKOGKSYRT-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.62
Rot. Bonds10

About ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate

ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate (PubChem CID 10254184) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
PubChem CID10254184
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Nameethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)OCC
InChIInChI=1S/C26H29N7O2/c1-4-6-15-33(25-23(26(34)35-5-2)16-27-18(3)28-25)17-19-11-13-20(14-12-19)21-9-7-8-10-22(21)24-29-31-32-30-24/h7-14,16H,4-6,15,17H2,1-3H3,(H,29,30,31,32)
InChIKeyAOFMMDKOGKSYRT-UHFFFAOYSA-N
XLogP4.62
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[2-methoxyethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
CID 54569667
ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 19791796
2-methyl-4-[2-methylpropyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
CID 15657901
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid
CID 19791728
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19792003
(2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 19792079
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-ethylimidazole-4-carboxylic acid
CID 67820583
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
CID 67874673
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid
CID 19791774
N-butyl-2-chloro-6-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19791758

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate (CID 10254184) is ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)OCC.
What is the InChIKey of ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate?
The InChIKey is AOFMMDKOGKSYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-4-6-15-33(25-23(26(34)35-5-2)16-27-18(3)28-25)17-19-11-13-20(14-12-19)21-9-7-8-10-22(21)24-29-31-32-30-24/h7-14,16H,4-6,15,17H2,1-3H3,(H,29,30,31,32).
What are the key properties of ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate?
ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate has a molecular weight of 471.57 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 10254184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).