1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine

C21H23N3O2S — CID 46987228

IUPAC1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine
SMILESc1cnc(Oc2cccc(CN(Cc3ccsc3)CC3CCCO3)c2)nc1
InChIInChI=1S/C21H23N3O2S/c1-4-17(12-19(5-1)26-21-22-8-3-9-23-21)13-24(14-18-7-11-27-16-18)15-20-6-2-10-25-20/h1,3-5,7-9,11-12,16,20H,2,6,10,13-15H2
InChIKeySMUWVLLSMLXXJI-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.51
Rot. Bonds8

About 1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine

1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine (PubChem CID 46987228) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine
PubChem CID46987228
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine
SMILESc1cnc(Oc2cccc(CN(Cc3ccsc3)CC3CCCO3)c2)nc1
InChIInChI=1S/C21H23N3O2S/c1-4-17(12-19(5-1)26-21-22-8-3-9-23-21)13-24(14-18-7-11-27-16-18)15-20-6-2-10-25-20/h1,3-5,7-9,11-12,16,20H,2,6,10,13-15H2
InChIKeySMUWVLLSMLXXJI-UHFFFAOYSA-N
XLogP4.51
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine?
The IUPAC name of 1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine (CID 46987228) is 1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine?
The canonical SMILES for 1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine is c1cnc(Oc2cccc(CN(Cc3ccsc3)CC3CCCO3)c2)nc1.
What is the InChIKey of 1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine?
The InChIKey is SMUWVLLSMLXXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-17(12-19(5-1)26-21-22-8-3-9-23-21)13-24(14-18-7-11-27-16-18)15-20-6-2-10-25-20/h1,3-5,7-9,11-12,16,20H,2,6,10,13-15H2.
What are the key properties of 1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine?
1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine has a molecular weight of 381.50 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]-N-(thiophen-3-ylmethyl)methanamine is sourced from PubChem (CID 46987228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).