2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one

C21H23N3O2S — CID 135887647

IUPAC2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one
SMILESCN(Cc1ccsc1)Cc1ccccc1-c1nc(C2CCCO2)cc(=O)[nH]1
InChIInChI=1S/C21H23N3O2S/c1-24(12-15-8-10-27-14-15)13-16-5-2-3-6-17(16)21-22-18(11-20(25)23-21)19-7-4-9-26-19/h2-3,5-6,8,10-11,14,19H,4,7,9,12-13H2,1H3,(H,22,23,25)
InChIKeyPBAULHZWCRIKQJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.98
Rot. Bonds6

About 2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one

2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one (PubChem CID 135887647) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one
PubChem CID135887647
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one
SMILESCN(Cc1ccsc1)Cc1ccccc1-c1nc(C2CCCO2)cc(=O)[nH]1
InChIInChI=1S/C21H23N3O2S/c1-24(12-15-8-10-27-14-15)13-16-5-2-3-6-17(16)21-22-18(11-20(25)23-21)19-7-4-9-26-19/h2-3,5-6,8,10-11,14,19H,4,7,9,12-13H2,1H3,(H,22,23,25)
InChIKeyPBAULHZWCRIKQJ-UHFFFAOYSA-N
XLogP3.98
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one (CID 135887647) is 2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one is CN(Cc1ccsc1)Cc1ccccc1-c1nc(C2CCCO2)cc(=O)[nH]1.
What is the InChIKey of 2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is PBAULHZWCRIKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-24(12-15-8-10-27-14-15)13-16-5-2-3-6-17(16)21-22-18(11-20(25)23-21)19-7-4-9-26-19/h2-3,5-6,8,10-11,14,19H,4,7,9,12-13H2,1H3,(H,22,23,25).
What are the key properties of 2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one?
2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 381.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]-4-(oxolan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135887647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).