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

C19H25N5O2 — CID 666985

IUPACethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(N(C)C)cc2)n2ncnc2N1
InChIInChI=1S/C19H25N5O2/c1-5-7-15-16(18(25)26-6-2)17(24-19(22-15)20-12-21-24)13-8-10-14(11-9-13)23(3)4/h8-12,17H,5-7H2,1-4H3,(H,20,21,22)
InChIKeyZSHZTBWAIPHHEP-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.98
Rot. Bonds6

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

ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 666985) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID666985
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nameethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(N(C)C)cc2)n2ncnc2N1
InChIInChI=1S/C19H25N5O2/c1-5-7-15-16(18(25)26-6-2)17(24-19(22-15)20-12-21-24)13-8-10-14(11-9-13)23(3)4/h8-12,17H,5-7H2,1-4H3,(H,20,21,22)
InChIKeyZSHZTBWAIPHHEP-UHFFFAOYSA-N
XLogP2.98
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Ethyl 7-(4-fluorophenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666096
Methyl 3-[4-(4-acetylanilino)phenyl]-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
CID 71457688
Methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
CID 71463058
2-Methoxyethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667365
7-(4-(Diethylamino)phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410504
Pentyl 5-methyl-7-(3-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 135936346
Ethyl 7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2997892
Ethyl 7-(2-fluorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3237726
Isopropyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4086083
Ethyl 7-(4-fluorophenyl)-5-(trifluoromethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4458439
Ethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080482
Methyl 5-ethyl-7-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4919548

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 666985) is ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(N(C)C)cc2)n2ncnc2N1.
What is the InChIKey of ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZSHZTBWAIPHHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-5-7-15-16(18(25)26-6-2)17(24-19(22-15)20-12-21-24)13-8-10-14(11-9-13)23(3)4/h8-12,17H,5-7H2,1-4H3,(H,20,21,22).
What are the key properties of ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 666985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).