methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate

C24H41N3O2Sn — CID 67305741

IUPACmethyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate
SMILESCCCC[Sn](C=Cc1nc(C(=O)OC)cc(N2CCCC2)n1)(CCCC)CCCC
InChIInChI=1S/C12H14N3O2.3C4H9.Sn/c1-3-10-13-9(12(16)17-2)8-11(14-10)15-6-4-5-7-15;3*1-3-4-2;/h1,3,8H,4-7H2,2H3;3*1,3-4H2,2H3;
InChIKeyFSFOOKYIGZGJRE-UHFFFAOYSA-N
MW522.32 g/mol
LogP6.26
Rot. Bonds13

About methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate

methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate (PubChem CID 67305741) has the molecular formula C24H41N3O2Sn and a molecular weight of 522.32 g/mol. Its IUPAC name is methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate
PubChem CID67305741
Molecular FormulaC24H41N3O2Sn
Molecular Weight522.32 g/mol
Exact Mass523.22
IUPAC Namemethyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate
SMILESCCCC[Sn](C=Cc1nc(C(=O)OC)cc(N2CCCC2)n1)(CCCC)CCCC
InChIInChI=1S/C12H14N3O2.3C4H9.Sn/c1-3-10-13-9(12(16)17-2)8-11(14-10)15-6-4-5-7-15;3*1-3-4-2;/h1,3,8H,4-7H2,2H3;3*1,3-4H2,2H3;
InChIKeyFSFOOKYIGZGJRE-UHFFFAOYSA-N
XLogP6.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.32
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate (CID 67305741) is methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate is CCCC[Sn](C=Cc1nc(C(=O)OC)cc(N2CCCC2)n1)(CCCC)CCCC.
What is the InChIKey of methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate?
The InChIKey is FSFOOKYIGZGJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N3O2.3C4H9.Sn/c1-3-10-13-9(12(16)17-2)8-11(14-10)15-6-4-5-7-15;3*1-3-4-2;/h1,3,8H,4-7H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate?
methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate has a molecular weight of 522.32 g/mol, XLogP of 6.26, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-pyrrolidin-1-yl-2-(2-tributylstannylethenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 67305741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).