tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane

C30H47N3O2Sn — CID 67306128

IUPACtributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane
SMILESCCCC[Sn](/C=C/c1nc(-c2ccc(OC)c(OC)c2)cc(N2CCCC2)n1)(CCCC)CCCC
InChIInChI=1S/C18H20N3O2.3C4H9.Sn/c1-4-17-19-14(12-18(20-17)21-9-5-6-10-21)13-7-8-15(22-2)16(11-13)23-3;3*1-3-4-2;/h1,4,7-8,11-12H,5-6,9-10H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyVYVHZOPPKPJZLO-UHFFFAOYSA-N
MW600.44 g/mol
LogP8.16
Rot. Bonds15

About tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane

tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane (PubChem CID 67306128) has the molecular formula C30H47N3O2Sn and a molecular weight of 600.44 g/mol. Its IUPAC name is tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane.

Molecular Properties

Compound Nametributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane
PubChem CID67306128
Molecular FormulaC30H47N3O2Sn
Molecular Weight600.44 g/mol
Exact Mass601.27
IUPAC Nametributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane
SMILESCCCC[Sn](/C=C/c1nc(-c2ccc(OC)c(OC)c2)cc(N2CCCC2)n1)(CCCC)CCCC
InChIInChI=1S/C18H20N3O2.3C4H9.Sn/c1-4-17-19-14(12-18(20-17)21-9-5-6-10-21)13-7-8-15(22-2)16(11-13)23-3;3*1-3-4-2;/h1,4,7-8,11-12H,5-6,9-10H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyVYVHZOPPKPJZLO-UHFFFAOYSA-N
XLogP8.16
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.44
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane?
The IUPAC name of tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane (CID 67306128) is tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane.
What is the SMILES notation for tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane?
The canonical SMILES for tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane is CCCC[Sn](/C=C/c1nc(-c2ccc(OC)c(OC)c2)cc(N2CCCC2)n1)(CCCC)CCCC.
What is the InChIKey of tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane?
The InChIKey is VYVHZOPPKPJZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3O2.3C4H9.Sn/c1-4-17-19-14(12-18(20-17)21-9-5-6-10-21)13-7-8-15(22-2)16(11-13)23-3;3*1-3-4-2;/h1,4,7-8,11-12H,5-6,9-10H2,2-3H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane?
tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane has a molecular weight of 600.44 g/mol, XLogP of 8.16, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(E)-2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]stannane is sourced from PubChem (CID 67306128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).