3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol

C20H23N3O2S — CID 46996443

IUPAC3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol
SMILESCc1ccc(CN(CCCO)Cc2ccc(Oc3ncccn3)cc2)s1
InChIInChI=1S/C20H23N3O2S/c1-16-4-9-19(26-16)15-23(12-3-13-24)14-17-5-7-18(8-6-17)25-20-21-10-2-11-22-20/h2,4-11,24H,3,12-15H2,1H3
InChIKeyJJVOOEZCAVFJEW-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.02
Rot. Bonds9

About 3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol

3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol (PubChem CID 46996443) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol
PubChem CID46996443
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol
SMILESCc1ccc(CN(CCCO)Cc2ccc(Oc3ncccn3)cc2)s1
InChIInChI=1S/C20H23N3O2S/c1-16-4-9-19(26-16)15-23(12-3-13-24)14-17-5-7-18(8-6-17)25-20-21-10-2-11-22-20/h2,4-11,24H,3,12-15H2,1H3
InChIKeyJJVOOEZCAVFJEW-UHFFFAOYSA-N
XLogP4.02
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol?
The IUPAC name of 3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol (CID 46996443) is 3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol is Cc1ccc(CN(CCCO)Cc2ccc(Oc3ncccn3)cc2)s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol?
The InChIKey is JJVOOEZCAVFJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-16-4-9-19(26-16)15-23(12-3-13-24)14-17-5-7-18(8-6-17)25-20-21-10-2-11-22-20/h2,4-11,24H,3,12-15H2,1H3.
What are the key properties of 3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol?
3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol has a molecular weight of 369.49 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-2-yl)methyl-[(4-pyrimidin-2-yloxyphenyl)methyl]amino]propan-1-ol is sourced from PubChem (CID 46996443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).