ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate

C45H43N7O2 — CID 10259262

IUPACethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
SMILESCCCCc1ncc(C(=O)OCC)c(N(C)Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)n1
InChIInChI=1S/C45H43N7O2/c1-4-6-26-41-46-31-40(44(53)54-5-2)43(47-41)51(3)32-33-27-29-34(30-28-33)38-24-16-17-25-39(38)42-48-50-52(49-42)45(35-18-10-7-11-19-35,36-20-12-8-13-21-36)37-22-14-9-15-23-37/h7-25,27-31H,4-6,26,32H2,1-3H3
InChIKeyPPTLVRQNHHAQCO-UHFFFAOYSA-N
MW713.89 g/mol
LogP8.79
Rot. Bonds14

About ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate

ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate (PubChem CID 10259262) has the molecular formula C45H43N7O2 and a molecular weight of 713.89 g/mol. Its IUPAC name is ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
PubChem CID10259262
Molecular FormulaC45H43N7O2
Molecular Weight713.89 g/mol
Exact Mass713.35
IUPAC Nameethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
SMILESCCCCc1ncc(C(=O)OCC)c(N(C)Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)n1
InChIInChI=1S/C45H43N7O2/c1-4-6-26-41-46-31-40(44(53)54-5-2)43(47-41)51(3)32-33-27-29-34(30-28-33)38-24-16-17-25-39(38)42-48-50-52(49-42)45(35-18-10-7-11-19-35,36-20-12-8-13-21-36)37-22-14-9-15-23-37/h7-25,27-31H,4-6,26,32H2,1-3H3
InChIKeyPPTLVRQNHHAQCO-UHFFFAOYSA-N
XLogP8.79
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.89
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide
CID 57236522
2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 59778746
5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole
CID 10054317
2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine
CID 19791924
ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate
CID 139665701
[2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol
CID 19814444
methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate
CID 67756670
5-[2-[4-[[2-butyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2-trityltetrazole
CID 71653011
ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
CID 10254184
1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone
CID 67761540
(2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 19791753
tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate
CID 58810554

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate (CID 10259262) is ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate is CCCCc1ncc(C(=O)OCC)c(N(C)Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)n1.
What is the InChIKey of ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate?
The InChIKey is PPTLVRQNHHAQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N7O2/c1-4-6-26-41-46-31-40(44(53)54-5-2)43(47-41)51(3)32-33-27-29-34(30-28-33)38-24-16-17-25-39(38)42-48-50-52(49-42)45(35-18-10-7-11-19-35,36-20-12-8-13-21-36)37-22-14-9-15-23-37/h7-25,27-31H,4-6,26,32H2,1-3H3.
What are the key properties of ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate?
ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate has a molecular weight of 713.89 g/mol, XLogP of 8.79, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 10259262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).