(2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine

C17H22N6O — CID 92761294

IUPAC(2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCOc1ccc(-c2cc(N[C@H](C)CN(C)C)n3ncnc3n2)cc1
InChIInChI=1S/C17H22N6O/c1-12(10-22(2)3)20-16-9-15(21-17-18-11-19-23(16)17)13-5-7-14(24-4)8-6-13/h5-9,11-12,20H,10H2,1-4H3/t12-/m1/s1
InChIKeyWPZRTBZGTPXJIK-GFCCVEGCSA-N
MW326.40 g/mol
LogP2.16
Rot. Bonds6

About (2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine

(2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 92761294) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is (2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name(2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID92761294
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name(2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCOc1ccc(-c2cc(N[C@H](C)CN(C)C)n3ncnc3n2)cc1
InChIInChI=1S/C17H22N6O/c1-12(10-22(2)3)20-16-9-15(21-17-18-11-19-23(16)17)13-5-7-14(24-4)8-6-13/h5-9,11-12,20H,10H2,1-4H3/t12-/m1/s1
InChIKeyWPZRTBZGTPXJIK-GFCCVEGCSA-N
XLogP2.16
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of (2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine (CID 92761294) is (2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for (2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for (2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine is COc1ccc(-c2cc(N[C@H](C)CN(C)C)n3ncnc3n2)cc1.
What is the InChIKey of (2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is WPZRTBZGTPXJIK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N6O/c1-12(10-22(2)3)20-16-9-15(21-17-18-11-19-23(16)17)13-5-7-14(24-4)8-6-13/h5-9,11-12,20H,10H2,1-4H3/t12-/m1/s1.
What are the key properties of (2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine?
(2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 326.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 92761294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).