N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide

C19H16FN5O3 — CID 46270593

IUPACN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
SMILESCc1nc2nc(N(Cc3ccc(F)cc3)C(=O)c3ccco3)[nH]n2c(=O)c1C
InChIInChI=1S/C19H16FN5O3/c1-11-12(2)21-18-22-19(23-25(18)16(11)26)24(17(27)15-4-3-9-28-15)10-13-5-7-14(20)8-6-13/h3-9H,10H2,1-2H3,(H,21,22,23)
InChIKeyNNIXCOBMBVFTNS-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.61
Rot. Bonds4

About N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide

N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide (PubChem CID 46270593) has the molecular formula C19H16FN5O3 and a molecular weight of 381.37 g/mol. Its IUPAC name is N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
PubChem CID46270593
Molecular FormulaC19H16FN5O3
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
SMILESCc1nc2nc(N(Cc3ccc(F)cc3)C(=O)c3ccco3)[nH]n2c(=O)c1C
InChIInChI=1S/C19H16FN5O3/c1-11-12(2)21-18-22-19(23-25(18)16(11)26)24(17(27)15-4-3-9-28-15)10-13-5-7-14(20)8-6-13/h3-9H,10H2,1-2H3,(H,21,22,23)
InChIKeyNNIXCOBMBVFTNS-UHFFFAOYSA-N
XLogP2.61
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
The IUPAC name of N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide (CID 46270593) is N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide is Cc1nc2nc(N(Cc3ccc(F)cc3)C(=O)c3ccco3)[nH]n2c(=O)c1C.
What is the InChIKey of N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
The InChIKey is NNIXCOBMBVFTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3/c1-11-12(2)21-18-22-19(23-25(18)16(11)26)24(17(27)15-4-3-9-28-15)10-13-5-7-14(20)8-6-13/h3-9H,10H2,1-2H3,(H,21,22,23).
What are the key properties of N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide?
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide has a molecular weight of 381.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 46270593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).