ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H21N5O2 — CID 139218837

IUPACethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2ncnc2NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H21N5O2/c1-5-24-16(23)14-11(2)22-17(18-10-19-22)20-15(14)12-6-8-13(9-7-12)21(3)4/h6-10,15H,5H2,1-4H3,(H,18,19,20)
InChIKeyPRRNHJZALJEFTM-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.31
Rot. Bonds4

About ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 139218837) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID139218837
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Nameethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2ncnc2NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H21N5O2/c1-5-24-16(23)14-11(2)22-17(18-10-19-22)20-15(14)12-6-8-13(9-7-12)21(3)4/h6-10,15H,5H2,1-4H3,(H,18,19,20)
InChIKeyPRRNHJZALJEFTM-UHFFFAOYSA-N
XLogP2.31
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 139218837) is ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2ncnc2NC1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is PRRNHJZALJEFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-5-24-16(23)14-11(2)22-17(18-10-19-22)20-15(14)12-6-8-13(9-7-12)21(3)4/h6-10,15H,5H2,1-4H3,(H,18,19,20).
What are the key properties of ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 327.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 139218837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).