3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol

C15H22N6O2 — CID 91777521

IUPAC3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCOCCn1cnnc1CN(C)c1cc(C2CC(O)C2)ncn1
InChIInChI=1S/C15H22N6O2/c1-20(8-15-19-18-10-21(15)3-4-23-2)14-7-13(16-9-17-14)11-5-12(22)6-11/h7,9-12,22H,3-6,8H2,1-2H3
InChIKeyGKAGYDVMTJOKGQ-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.59
Rot. Bonds7

About 3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91777521) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91777521
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCOCCn1cnnc1CN(C)c1cc(C2CC(O)C2)ncn1
InChIInChI=1S/C15H22N6O2/c1-20(8-15-19-18-10-21(15)3-4-23-2)14-7-13(16-9-17-14)11-5-12(22)6-11/h7,9-12,22H,3-6,8H2,1-2H3
InChIKeyGKAGYDVMTJOKGQ-UHFFFAOYSA-N
XLogP0.59
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91777521) is 3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol is COCCn1cnnc1CN(C)c1cc(C2CC(O)C2)ncn1.
What is the InChIKey of 3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is GKAGYDVMTJOKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-20(8-15-19-18-10-21(15)3-4-23-2)14-7-13(16-9-17-14)11-5-12(22)6-11/h7,9-12,22H,3-6,8H2,1-2H3.
What are the key properties of 3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 318.38 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91777521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).