1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one

C20H35N3O3S — CID 174275747

IUPAC1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one
SMILESCCCCOCC1O[C@H](n2ccc(N(CCCC)CCCC)nc2=O)CS1
InChIInChI=1S/C20H35N3O3S/c1-4-7-11-22(12-8-5-2)17-10-13-23(20(24)21-17)18-16-27-19(26-18)15-25-14-9-6-3/h10,13,18-19H,4-9,11-12,14-16H2,1-3H3/t18-,19?/m0/s1
InChIKeyMKNCKGSKEJBURE-OYKVQYDMSA-N
MW397.59 g/mol
LogP4.05
Rot. Bonds13

About 1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one

1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one (PubChem CID 174275747) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one
PubChem CID174275747
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC Name1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one
SMILESCCCCOCC1O[C@H](n2ccc(N(CCCC)CCCC)nc2=O)CS1
InChIInChI=1S/C20H35N3O3S/c1-4-7-11-22(12-8-5-2)17-10-13-23(20(24)21-17)18-16-27-19(26-18)15-25-14-9-6-3/h10,13,18-19H,4-9,11-12,14-16H2,1-3H3/t18-,19?/m0/s1
InChIKeyMKNCKGSKEJBURE-OYKVQYDMSA-N
XLogP4.05
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[butyl(ethyl)amino]-1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 134259487
4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 171600940
4-[butyl(methyl)amino]-1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058170
1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one
CID 134259496
4-(dimethylamino)-1-[(5S)-2-(2-methylpropoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 174275753
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058169
4-[ethyl(methyl)amino]-1-[(5S)-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 174275849
4-[di(propan-2-yl)amino]-1-[(2R,5S)-2-(propan-2-yloxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 171083546
1-[(5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(2-methylpropyl)amino]pyrimidin-2-one
CID 170058171
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 174451863

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one?
The IUPAC name of 1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one (CID 174275747) is 1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one?
The canonical SMILES for 1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one is CCCCOCC1O[C@H](n2ccc(N(CCCC)CCCC)nc2=O)CS1.
What is the InChIKey of 1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one?
The InChIKey is MKNCKGSKEJBURE-OYKVQYDMSA-N. The full InChI is InChI=1S/C20H35N3O3S/c1-4-7-11-22(12-8-5-2)17-10-13-23(20(24)21-17)18-16-27-19(26-18)15-25-14-9-6-3/h10,13,18-19H,4-9,11-12,14-16H2,1-3H3/t18-,19?/m0/s1.
What are the key properties of 1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one?
1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one has a molecular weight of 397.59 g/mol, XLogP of 4.05, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one is sourced from PubChem (CID 174275747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).