methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate

C15H25N3O2S — CID 63698376

IUPACmethyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate
SMILESCOC(=O)C(C)(CCCCSc1ccncn1)NC(C)C
InChIInChI=1S/C15H25N3O2S/c1-12(2)18-15(3,14(19)20-4)8-5-6-10-21-13-7-9-16-11-17-13/h7,9,11-12,18H,5-6,8,10H2,1-4H3
InChIKeyOPFMVODPUNYTTI-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.67
Rot. Bonds9

About methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate

methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate (PubChem CID 63698376) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate
PubChem CID63698376
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Namemethyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate
SMILESCOC(=O)C(C)(CCCCSc1ccncn1)NC(C)C
InChIInChI=1S/C15H25N3O2S/c1-12(2)18-15(3,14(19)20-4)8-5-6-10-21-13-7-9-16-11-17-13/h7,9,11-12,18H,5-6,8,10H2,1-4H3
InChIKeyOPFMVODPUNYTTI-UHFFFAOYSA-N
XLogP2.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate?
The IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate (CID 63698376) is methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate.
What is the SMILES notation for methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate?
The canonical SMILES for methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate is COC(=O)C(C)(CCCCSc1ccncn1)NC(C)C.
What is the InChIKey of methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate?
The InChIKey is OPFMVODPUNYTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-12(2)18-15(3,14(19)20-4)8-5-6-10-21-13-7-9-16-11-17-13/h7,9,11-12,18H,5-6,8,10H2,1-4H3.
What are the key properties of methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate?
methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate has a molecular weight of 311.45 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate is sourced from PubChem (CID 63698376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).