N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C18H20F2N6O — CID 1093908

IUPACN-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1
InChIInChI=1S/C18H20F2N6O/c1-4-25(5-2)13-8-6-12(7-9-13)22-17(27)16-23-18-21-11(3)10-14(15(19)20)26(18)24-16/h6-10,15H,4-5H2,1-3H3,(H,22,27)
InChIKeyLAWVAFWJQAOKNC-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.47
Rot. Bonds6

About N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1093908) has the molecular formula C18H20F2N6O and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1093908
Molecular FormulaC18H20F2N6O
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC NameN-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1
InChIInChI=1S/C18H20F2N6O/c1-4-25(5-2)13-8-6-12(7-9-13)22-17(27)16-23-18-21-11(3)10-14(15(19)20)26(18)24-16/h6-10,15H,4-5H2,1-3H3,(H,22,27)
InChIKeyLAWVAFWJQAOKNC-UHFFFAOYSA-N
XLogP3.47
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(tert-butyl)-5-phenyl-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1207992
5,7-dimethyl-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2489078
2-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine
CID 821825
N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1914168
2-(benzylamino)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 2334593
N-benzhydryl-N,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2438322
5,7-dimethyl-N-phenethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2451992
7-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2477795
[4-(4-Fluorophenyl)piperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 2528622
5,7-dimethyl-N-3-pyridinyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2979484
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(1-phenylethylamino)acetamide
CID 4695351
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5,7-dimethyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 16277023

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1093908) is N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CCN(CC)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LAWVAFWJQAOKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O/c1-4-25(5-2)13-8-6-12(7-9-13)22-17(27)16-23-18-21-11(3)10-14(15(19)20)26(18)24-16/h6-10,15H,4-5H2,1-3H3,(H,22,27).
What are the key properties of N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1093908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).