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

C24H25N7O2 — CID 15658055

IUPACethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C24H25N7O2/c1-3-7-21-25-15-20(24(32)33-4-2)22(27-21)26-14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23-28-30-31-29-23/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H,25,26,27)(H,28,29,30,31)
InChIKeyCNNNABRQSKHEPN-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.07
Rot. Bonds9

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

ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (PubChem CID 15658055) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
PubChem CID15658055
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Nameethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C24H25N7O2/c1-3-7-21-25-15-20(24(32)33-4-2)22(27-21)26-14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23-28-30-31-29-23/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H,25,26,27)(H,28,29,30,31)
InChIKeyCNNNABRQSKHEPN-UHFFFAOYSA-N
XLogP4.07
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate (CID 15658055) is ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is CCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
The InChIKey is CNNNABRQSKHEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-3-7-21-25-15-20(24(32)33-4-2)22(27-21)26-14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23-28-30-31-29-23/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H,25,26,27)(H,28,29,30,31).
What are the key properties of ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate?
ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 15658055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).