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

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

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Related Compounds

N-methyl-N-[[5-(oxan-2-yl)furan-2-yl]methyl]-1-thiophen-3-ylmethanamine
CID 56711474
2-(hydroxymethyl)-4-(oxolan-2-yl)-1H-pyrimidin-6-one
CID 137191445
2-(chloromethyl)-4-[(2S)-oxolan-2-yl]-1H-pyrimidin-6-one
CID 137119603
2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154888946
6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-2-carboxamide
CID 50981472
N-methyl-1-(oxiran-2-yl)-N-(thiophen-3-ylmethyl)methanamine
CID 43528182
1-(1H-indol-6-yl)-N-methyl-N-[[2-(oxolan-2-yl)-1,3-thiazol-4-yl]methyl]methanamine
CID 166251090
N-methyl-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]quinolin-2-amine
CID 62182225
2-[[methyl(thiophen-3-ylmethyl)amino]methyl]isoindole-1,3-dione
CID 9318609
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 124749223
2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784930
N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-thiophen-3-ylmethanamine
CID 56888188

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).