[2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate

C18H27N3O3S — CID 2730397

IUPAC[2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESC=C(C)Cc1c(C)nc(SCC(=O)C(C)(C)C)nc1OC(=O)N(C)C
InChIInChI=1S/C18H27N3O3S/c1-11(2)9-13-12(3)19-16(25-10-14(22)18(4,5)6)20-15(13)24-17(23)21(7)8/h1,9-10H2,2-8H3
InChIKeyDLPAMMSTUNNPAP-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.67
Rot. Bonds6

About [2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate

[2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2730397) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is [2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2730397
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name[2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESC=C(C)Cc1c(C)nc(SCC(=O)C(C)(C)C)nc1OC(=O)N(C)C
InChIInChI=1S/C18H27N3O3S/c1-11(2)9-13-12(3)19-16(25-10-14(22)18(4,5)6)20-15(13)24-17(23)21(7)8/h1,9-10H2,2-8H3
InChIKeyDLPAMMSTUNNPAP-UHFFFAOYSA-N
XLogP3.67
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate (CID 2730397) is [2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate is C=C(C)Cc1c(C)nc(SCC(=O)C(C)(C)C)nc1OC(=O)N(C)C.
What is the InChIKey of [2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is DLPAMMSTUNNPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-11(2)9-13-12(3)19-16(25-10-14(22)18(4,5)6)20-15(13)24-17(23)21(7)8/h1,9-10H2,2-8H3.
What are the key properties of [2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
[2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 365.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2730397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).