1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea

C11H18N4O3S — CID 57067379

IUPAC1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea
SMILESCCCCCOc1ncnc(OC)c1N(S)C(N)=O
InChIInChI=1S/C11H18N4O3S/c1-3-4-5-6-18-10-8(15(19)11(12)16)9(17-2)13-7-14-10/h7,19H,3-6H2,1-2H3,(H2,12,16)
InChIKeyZOAIMRMCQMMMHJ-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.78
Rot. Bonds7

About 1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea

1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea (PubChem CID 57067379) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea
PubChem CID57067379
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea
SMILESCCCCCOc1ncnc(OC)c1N(S)C(N)=O
InChIInChI=1S/C11H18N4O3S/c1-3-4-5-6-18-10-8(15(19)11(12)16)9(17-2)13-7-14-10/h7,19H,3-6H2,1-2H3,(H2,12,16)
InChIKeyZOAIMRMCQMMMHJ-UHFFFAOYSA-N
XLogP1.78
TPSA90.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea?
The IUPAC name of 1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea (CID 57067379) is 1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea?
The canonical SMILES for 1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea is CCCCCOc1ncnc(OC)c1N(S)C(N)=O.
What is the InChIKey of 1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea?
The InChIKey is ZOAIMRMCQMMMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-3-4-5-6-18-10-8(15(19)11(12)16)9(17-2)13-7-14-10/h7,19H,3-6H2,1-2H3,(H2,12,16).
What are the key properties of 1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea?
1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea has a molecular weight of 286.36 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-pentoxypyrimidin-5-yl)-1-sulfanylurea is sourced from PubChem (CID 57067379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).