N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H16ClN5O — CID 50800206

IUPACN-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2nc(-c3ccco3)nn2c(NCc2ccccc2Cl)c1C
InChIInChI=1S/C18H16ClN5O/c1-11-12(2)21-18-22-16(15-8-5-9-25-15)23-24(18)17(11)20-10-13-6-3-4-7-14(13)19/h3-9,20H,10H2,1-2H3
InChIKeyWOKTZDDYLXDJBG-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.27
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 50800206) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID50800206
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2nc(-c3ccco3)nn2c(NCc2ccccc2Cl)c1C
InChIInChI=1S/C18H16ClN5O/c1-11-12(2)21-18-22-16(15-8-5-9-25-15)23-24(18)17(11)20-10-13-6-3-4-7-14(13)19/h3-9,20H,10H2,1-2H3
InChIKeyWOKTZDDYLXDJBG-UHFFFAOYSA-N
XLogP4.27
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 50800206) is N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2nc(-c3ccco3)nn2c(NCc2ccccc2Cl)c1C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WOKTZDDYLXDJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-11-12(2)21-18-22-16(15-8-5-9-25-15)23-24(18)17(11)20-10-13-6-3-4-7-14(13)19/h3-9,20H,10H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 353.81 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 50800206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).