methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate

C15H23N3O2S — CID 80989774

IUPACmethyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate
SMILESCCCNc1nc(C2CC2)nc(SCCC(=O)OC)c1C
InChIInChI=1S/C15H23N3O2S/c1-4-8-16-13-10(2)15(21-9-7-12(19)20-3)18-14(17-13)11-5-6-11/h11H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyUPLGLQPWXDHSSN-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.14
Rot. Bonds8

About methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate

methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 80989774) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate
PubChem CID80989774
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Namemethyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate
SMILESCCCNc1nc(C2CC2)nc(SCCC(=O)OC)c1C
InChIInChI=1S/C15H23N3O2S/c1-4-8-16-13-10(2)15(21-9-7-12(19)20-3)18-14(17-13)11-5-6-11/h11H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyUPLGLQPWXDHSSN-UHFFFAOYSA-N
XLogP3.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate (CID 80989774) is methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate is CCCNc1nc(C2CC2)nc(SCCC(=O)OC)c1C.
What is the InChIKey of methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is UPLGLQPWXDHSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-8-16-13-10(2)15(21-9-7-12(19)20-3)18-14(17-13)11-5-6-11/h11H,4-9H2,1-3H3,(H,16,17,18).
What are the key properties of methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 309.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyclopropyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 80989774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).