3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

C15H17N7O — CID 136857315

IUPAC3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(-c2ccnc(N[C@H](C)c3n[nH]c(=O)[nH]3)n2)c(C)n1
InChIInChI=1S/C15H17N7O/c1-8-4-5-11(9(2)17-8)12-6-7-16-14(19-12)18-10(3)13-20-15(23)22-21-13/h4-7,10H,1-3H3,(H,16,18,19)(H2,20,21,22,23)/t10-/m1/s1
InChIKeyZUZPDYWLAYRMRU-SNVBAGLBSA-N
MW311.35 g/mol
LogP1.74
Rot. Bonds4

About 3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136857315) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136857315
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(-c2ccnc(N[C@H](C)c3n[nH]c(=O)[nH]3)n2)c(C)n1
InChIInChI=1S/C15H17N7O/c1-8-4-5-11(9(2)17-8)12-6-7-16-14(19-12)18-10(3)13-20-15(23)22-21-13/h4-7,10H,1-3H3,(H,16,18,19)(H2,20,21,22,23)/t10-/m1/s1
InChIKeyZUZPDYWLAYRMRU-SNVBAGLBSA-N
XLogP1.74
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136857315) is 3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1ccc(-c2ccnc(N[C@H](C)c3n[nH]c(=O)[nH]3)n2)c(C)n1.
What is the InChIKey of 3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is ZUZPDYWLAYRMRU-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N7O/c1-8-4-5-11(9(2)17-8)12-6-7-16-14(19-12)18-10(3)13-20-15(23)22-21-13/h4-7,10H,1-3H3,(H,16,18,19)(H2,20,21,22,23)/t10-/m1/s1.
What are the key properties of 3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 311.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136857315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).