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

C21H25N3O3S — CID 166816005

IUPACtert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC=Cc1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)OC(C)(C)C)CC4)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-5-13-10-16(28-12-13)21(7-8-21)18-22-15-6-9-24(11-14(15)17(25)23-18)19(26)27-20(2,3)4/h5,10,12H,1,6-9,11H2,2-4H3,(H,22,23,25)
InChIKeyOZXYKQUVEWEAOJ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.85
Rot. Bonds3

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

tert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 166816005) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is tert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID166816005
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Nametert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC=Cc1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)OC(C)(C)C)CC4)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-5-13-10-16(28-12-13)21(7-8-21)18-22-15-6-9-24(11-14(15)17(25)23-18)19(26)27-20(2,3)4/h5,10,12H,1,6-9,11H2,2-4H3,(H,22,23,25)
InChIKeyOZXYKQUVEWEAOJ-UHFFFAOYSA-N
XLogP3.85
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 166816015
tert-butyl 2-[1-(6-bromo-3-pyridinyl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 166815954
tert-butyl 4-oxo-2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate
CID 166815997
tert-butyl 2-ethenyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 172595016
6-[2-hydroxy-2-(3-methoxyphenyl)acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 169303477
6-[2-(3-chlorophenyl)acetyl]-2-[1-[4-(4,4-difluorocyclohexyl)thiophen-2-yl]cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 166815770
2-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]cyclopropyl]-6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166815984
tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 167536503
tert-butyl 4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599668
5-[1-[6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]-N-methyl-N-propan-2-ylthiophene-3-carboxamide
CID 157027727
6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157028006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (CID 166816005) is tert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is C=Cc1csc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)OC(C)(C)C)CC4)CC2)c1.
What is the InChIKey of tert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is OZXYKQUVEWEAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-13-10-16(28-12-13)21(7-8-21)18-22-15-6-9-24(11-14(15)17(25)23-18)19(26)27-20(2,3)4/h5,10,12H,1,6-9,11H2,2-4H3,(H,22,23,25).
What are the key properties of tert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 399.52 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(4-ethenylthiophen-2-yl)cyclopropyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166816005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).