4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide

C13H21N3O2S — CID 3545127

IUPAC4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide
SMILESCc1cc(=O)n(C)c(SCCCC(=O)NC(C)C)n1
InChIInChI=1S/C13H21N3O2S/c1-9(2)14-11(17)6-5-7-19-13-15-10(3)8-12(18)16(13)4/h8-9H,5-7H2,1-4H3,(H,14,17)
InChIKeyLYFHUEXFYDDMGX-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.49
Rot. Bonds6

About 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide

4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide (PubChem CID 3545127) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide
PubChem CID3545127
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide
SMILESCc1cc(=O)n(C)c(SCCCC(=O)NC(C)C)n1
InChIInChI=1S/C13H21N3O2S/c1-9(2)14-11(17)6-5-7-19-13-15-10(3)8-12(18)16(13)4/h8-9H,5-7H2,1-4H3,(H,14,17)
InChIKeyLYFHUEXFYDDMGX-UHFFFAOYSA-N
XLogP1.49
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide?
The IUPAC name of 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide (CID 3545127) is 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide?
The canonical SMILES for 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide is Cc1cc(=O)n(C)c(SCCCC(=O)NC(C)C)n1.
What is the InChIKey of 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide?
The InChIKey is LYFHUEXFYDDMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9(2)14-11(17)6-5-7-19-13-15-10(3)8-12(18)16(13)4/h8-9H,5-7H2,1-4H3,(H,14,17).
What are the key properties of 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide?
4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide has a molecular weight of 283.40 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 3545127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).