ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate

C26H29N7O2 — CID 15658056

IUPACethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCCCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C26H29N7O2/c1-3-5-6-11-23-27-17-22(26(34)35-4-2)24(29-23)28-16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-30-32-33-31-25/h7-10,12-15,17H,3-6,11,16H2,1-2H3,(H,27,28,29)(H,30,31,32,33)
InChIKeyAKUTWILNGFDQRK-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.85
Rot. Bonds11

About ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate

ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (PubChem CID 15658056) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
PubChem CID15658056
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Nameethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCCCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C26H29N7O2/c1-3-5-6-11-23-27-17-22(26(34)35-4-2)24(29-23)28-16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-30-32-33-31-25/h7-10,12-15,17H,3-6,11,16H2,1-2H3,(H,27,28,29)(H,30,31,32,33)
InChIKeyAKUTWILNGFDQRK-UHFFFAOYSA-N
XLogP4.85
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (CID 15658056) is ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is CCCCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The InChIKey is AKUTWILNGFDQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-3-5-6-11-23-27-17-22(26(34)35-4-2)24(29-23)28-16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-30-32-33-31-25/h7-10,12-15,17H,3-6,11,16H2,1-2H3,(H,27,28,29)(H,30,31,32,33).
What are the key properties of ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate has a molecular weight of 471.57 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 15658056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).