11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate

C24H42N2O3S — CID 170125456

IUPAC11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C(=O)OCCCCCCCCCCCn1ccc(=O)[nH]c1=S)C(C)C
InChIInChI=1S/C24H42N2O3S/c1-19(2)18-21(20(3)4)23(28)29-17-13-11-9-7-5-6-8-10-12-15-26-16-14-22(27)25-24(26)30/h14,16,19-21H,5-13,15,17-18H2,1-4H3,(H,25,27,30)
InChIKeyQRWOZUGJISVEGC-UHFFFAOYSA-N
MW438.68 g/mol
LogP6.28
Rot. Bonds16

About 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate

11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate (PubChem CID 170125456) has the molecular formula C24H42N2O3S and a molecular weight of 438.68 g/mol. Its IUPAC name is 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate
PubChem CID170125456
Molecular FormulaC24H42N2O3S
Molecular Weight438.68 g/mol
Exact Mass438.29
IUPAC Name11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C(=O)OCCCCCCCCCCCn1ccc(=O)[nH]c1=S)C(C)C
InChIInChI=1S/C24H42N2O3S/c1-19(2)18-21(20(3)4)23(28)29-17-13-11-9-7-5-6-8-10-12-15-26-16-14-22(27)25-24(26)30/h14,16,19-21H,5-13,15,17-18H2,1-4H3,(H,25,27,30)
InChIKeyQRWOZUGJISVEGC-UHFFFAOYSA-N
XLogP6.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate
CID 170125489
11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate
CID 169034317
6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125884
6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125707
8-(2,4-dioxopyrimidin-1-yl)octyl propanoate
CID 169034530
6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125836
ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate
CID 62402562
8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate
CID 166946624
1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one
CID 170125575
6-(2,4-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 170124459
1-(5-hydroxyhexyl)pyrimidine-2,4-dione
CID 23287951
1-butylpyrimidine-2,4-dione;methanol;palladium
CID 178051996

Frequently Asked Questions

What is the IUPAC name of 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate?
The IUPAC name of 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate (CID 170125456) is 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate is CC(C)CC(C(=O)OCCCCCCCCCCCn1ccc(=O)[nH]c1=S)C(C)C.
What is the InChIKey of 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate?
The InChIKey is QRWOZUGJISVEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O3S/c1-19(2)18-21(20(3)4)23(28)29-17-13-11-9-7-5-6-8-10-12-15-26-16-14-22(27)25-24(26)30/h14,16,19-21H,5-13,15,17-18H2,1-4H3,(H,25,27,30).
What are the key properties of 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate?
11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate has a molecular weight of 438.68 g/mol, XLogP of 6.28, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170125456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).