N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide

C36H36F2N6O2 — CID 159781821

IUPACN-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide
SMILESCN(C(=O)c1ncc(C#Cc2ccc(F)cc2)cn1)C(C)(C)C.CN(C(=O)c1ncc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIInChI=1S/2C18H18FN3O/c1-18(2,3)22(4)17(23)16-20-11-14(12-21-16)6-5-13-7-9-15(19)10-8-13;1-18(2,3)22(4)17(23)16-20-11-14(12-21-16)9-8-13-6-5-7-15(19)10-13/h7-12H,1-4H3;5-7,10-12H,1-4H3
InChIKeyNHLMOJXMFCPKCW-UHFFFAOYSA-N
MW622.72 g/mol
LogP5.77
Rot. Bonds2

About N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide

N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide (PubChem CID 159781821) has the molecular formula C36H36F2N6O2 and a molecular weight of 622.72 g/mol. Its IUPAC name is N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide
PubChem CID159781821
Molecular FormulaC36H36F2N6O2
Molecular Weight622.72 g/mol
Exact Mass622.29
IUPAC NameN-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide
SMILESCN(C(=O)c1ncc(C#Cc2ccc(F)cc2)cn1)C(C)(C)C.CN(C(=O)c1ncc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIInChI=1S/2C18H18FN3O/c1-18(2,3)22(4)17(23)16-20-11-14(12-21-16)6-5-13-7-9-15(19)10-8-13;1-18(2,3)22(4)17(23)16-20-11-14(12-21-16)9-8-13-6-5-7-15(19)10-13/h7-12H,1-4H3;5-7,10-12H,1-4H3
InChIKeyNHLMOJXMFCPKCW-UHFFFAOYSA-N
XLogP5.77
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide
CID 158455279
N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide
CID 161437240
5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide
CID 70789088
N-tert-butyl-5-[2-(3-chlorophenyl)ethynyl]-N-ethylpyridine-2-carboxamide;N-tert-butyl-N-ethyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
CID 122583312
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide
CID 72711274
methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
CID 90103011
tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate
CID 57298260
6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide
CID 70789104
5-[2-(3-fluorophenyl)ethynyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 72711046
3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one;3-[5-[2-(4-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
CID 159560740
2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine
CID 141426056

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide?
The IUPAC name of N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide (CID 159781821) is N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide is CN(C(=O)c1ncc(C#Cc2ccc(F)cc2)cn1)C(C)(C)C.CN(C(=O)c1ncc(C#Cc2cccc(F)c2)cn1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide?
The InChIKey is NHLMOJXMFCPKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18FN3O/c1-18(2,3)22(4)17(23)16-20-11-14(12-21-16)6-5-13-7-9-15(19)10-8-13;1-18(2,3)22(4)17(23)16-20-11-14(12-21-16)9-8-13-6-5-7-15(19)10-13/h7-12H,1-4H3;5-7,10-12H,1-4H3.
What are the key properties of N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide?
N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide has a molecular weight of 622.72 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide is sourced from PubChem (CID 159781821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).