tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

C24H26N4O3S — CID 166815692

IUPACtert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3(c4cc(-c5ccncc5)cs4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C24H26N4O3S/c1-23(2,3)31-22(30)28-11-6-18-17(13-28)20(29)27-21(26-18)24(7-8-24)19-12-16(14-32-19)15-4-9-25-10-5-15/h4-5,9-10,12,14H,6-8,11,13H2,1-3H3,(H,26,27,29)
InChIKeySCVFJVKGRVRILL-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 166815692) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID166815692
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Nametert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3(c4cc(-c5ccncc5)cs4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C24H26N4O3S/c1-23(2,3)31-22(30)28-11-6-18-17(13-28)20(29)27-21(26-18)24(7-8-24)19-12-16(14-32-19)15-4-9-25-10-5-15/h4-5,9-10,12,14H,6-8,11,13H2,1-3H3,(H,26,27,29)
InChIKeySCVFJVKGRVRILL-UHFFFAOYSA-N
XLogP4.27
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (CID 166815692) is tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(C3(c4cc(-c5ccncc5)cs4)CC3)[nH]c(=O)c2C1.
What is the InChIKey of tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is SCVFJVKGRVRILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-23(2,3)31-22(30)28-11-6-18-17(13-28)20(29)27-21(26-18)24(7-8-24)19-12-16(14-32-19)15-4-9-25-10-5-15/h4-5,9-10,12,14H,6-8,11,13H2,1-3H3,(H,26,27,29).
What are the key properties of tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2-[1-(4-pyridin-4-ylthiophen-2-yl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166815692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).