4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one

C17H21N3O2S — CID 144905769

IUPAC4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESCC1CC(COCc2ccccc2)SC1n1ccc(N)nc1=O
InChIInChI=1S/C17H21N3O2S/c1-12-9-14(11-22-10-13-5-3-2-4-6-13)23-16(12)20-8-7-15(18)19-17(20)21/h2-8,12,14,16H,9-11H2,1H3,(H2,18,19,21)
InChIKeyFMDHOJVJDSYYCE-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.68
Rot. Bonds5

About 4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one

4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one (PubChem CID 144905769) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
PubChem CID144905769
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESCC1CC(COCc2ccccc2)SC1n1ccc(N)nc1=O
InChIInChI=1S/C17H21N3O2S/c1-12-9-14(11-22-10-13-5-3-2-4-6-13)23-16(12)20-8-7-15(18)19-17(20)21/h2-8,12,14,16H,9-11H2,1H3,(H2,18,19,21)
InChIKeyFMDHOJVJDSYYCE-UHFFFAOYSA-N
XLogP2.68
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[3-hydroxy-3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 144905759
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 101108227
4-amino-1-(3-fluoro-5-methylthiolan-2-yl)pyrimidin-2-one
CID 145072910
4-amino-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 155736143
(2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorothiolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 145072884
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 175034857
4-amino-1-[(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one
CID 70284737
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl acetate
CID 165408893
4-amino-1-[5-(difluoromethyl)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144900272
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-N-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]phosphonamidic acid
CID 121315175
4-amino-1-[(3S,4S,5R)-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolan-2-yl]pyrimidin-2-one;(3S,4S,5R)-2-bromo-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane;[(3S,4S,5R)-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolan-2-yl] acetate
CID 161377900

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one (CID 144905769) is 4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one is CC1CC(COCc2ccccc2)SC1n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
The InChIKey is FMDHOJVJDSYYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-9-14(11-22-10-13-5-3-2-4-6-13)23-16(12)20-8-7-15(18)19-17(20)21/h2-8,12,14,16H,9-11H2,1H3,(H2,18,19,21).
What are the key properties of 4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one has a molecular weight of 331.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 144905769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).