(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

C33H29N7O5 — CID 19792079

IUPAC(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
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)OCc1oc(=O)oc1-c1ccccc1
InChIInChI=1S/C33H29N7O5/c1-2-3-17-40(19-22-13-15-23(16-14-22)25-11-7-8-12-26(25)30-36-38-39-37-30)31-27(18-34-21-35-31)32(41)43-20-28-29(45-33(42)44-28)24-9-5-4-6-10-24/h4-16,18,21H,2-3,17,19-20H2,1H3,(H,36,37,38,39)
InChIKeyCGYMVJSDOLOGRX-UHFFFAOYSA-N
MW603.64 g/mol
LogP5.70
Rot. Bonds12

About (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

(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 (PubChem CID 19792079) has the molecular formula C33H29N7O5 and a molecular weight of 603.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19792079
Molecular FormulaC33H29N7O5
Molecular Weight603.64 g/mol
Exact Mass603.22
IUPAC Name(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
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)OCc1oc(=O)oc1-c1ccccc1
InChIInChI=1S/C33H29N7O5/c1-2-3-17-40(19-22-13-15-23(16-14-22)25-11-7-8-12-26(25)30-36-38-39-37-30)31-27(18-34-21-35-31)32(41)43-20-28-29(45-33(42)44-28)24-9-5-4-6-10-24/h4-16,18,21H,2-3,17,19-20H2,1H3,(H,36,37,38,39)
InChIKeyCGYMVJSDOLOGRX-UHFFFAOYSA-N
XLogP5.70
TPSA153.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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
ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 19791796
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-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 19791753
2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid
CID 19791728
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-[2-methoxyethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
CID 54569667
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid
CID 19791774
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 71433668
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
6-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1H-pyridine-3-carboxylic acid
CID 15657962

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)OCc1oc(=O)oc1-c1ccccc1.
What is the InChIKey of (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?
The InChIKey is CGYMVJSDOLOGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O5/c1-2-3-17-40(19-22-13-15-23(16-14-22)25-11-7-8-12-26(25)30-36-38-39-37-30)31-27(18-34-21-35-31)32(41)43-20-28-29(45-33(42)44-28)24-9-5-4-6-10-24/h4-16,18,21H,2-3,17,19-20H2,1H3,(H,36,37,38,39).
What are the key properties of (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?
(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 has a molecular weight of 603.64 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19792079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).