2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid

C26H29N7O2 — CID 19791728

IUPAC2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(CC)ncc1CC(=O)O
InChIInChI=1S/C26H29N7O2/c1-3-5-14-33(26-20(15-24(34)35)16-27-23(4-2)28-26)17-18-10-12-19(13-11-18)21-8-6-7-9-22(21)25-29-31-32-30-25/h6-13,16H,3-5,14-15,17H2,1-2H3,(H,34,35)(H,29,30,31,32)
InChIKeyBMQQGIGSSYSGIN-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.32
Rot. Bonds11

About 2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid

2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid (PubChem CID 19791728) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid
PubChem CID19791728
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(CC)ncc1CC(=O)O
InChIInChI=1S/C26H29N7O2/c1-3-5-14-33(26-20(15-24(34)35)16-27-23(4-2)28-26)17-18-10-12-19(13-11-18)21-8-6-7-9-22(21)25-29-31-32-30-25/h6-13,16H,3-5,14-15,17H2,1-2H3,(H,34,35)(H,29,30,31,32)
InChIKeyBMQQGIGSSYSGIN-UHFFFAOYSA-N
XLogP4.32
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
CID 10254184
5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-ethylimidazole-4-carboxylic acid
CID 67820583
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 19791796
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid
CID 19791774
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
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19792003
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
N-butyl-2-chloro-6-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19791758
2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine
CID 19791924
(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
N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine
CID 15658030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid (CID 19791728) is 2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(CC)ncc1CC(=O)O.
What is the InChIKey of 2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid?
The InChIKey is BMQQGIGSSYSGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-3-5-14-33(26-20(15-24(34)35)16-27-23(4-2)28-26)17-18-10-12-19(13-11-18)21-8-6-7-9-22(21)25-29-31-32-30-25/h6-13,16H,3-5,14-15,17H2,1-2H3,(H,34,35)(H,29,30,31,32).
What are the key properties of 2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid?
2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid has a molecular weight of 471.57 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 19791728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).