tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate

C18H28N4O3S — CID 135916466

IUPACtert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCSc1nc2c(c(=O)[nH]1)CN(CC1CCCN1C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H28N4O3S/c1-18(2,3)25-17(24)22-8-5-6-12(22)10-21-9-7-14-13(11-21)15(23)20-16(19-14)26-4/h12H,5-11H2,1-4H3,(H,19,20,23)
InChIKeyINRNWMAERLHZCS-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 135916466) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID135916466
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Nametert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCSc1nc2c(c(=O)[nH]1)CN(CC1CCCN1C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H28N4O3S/c1-18(2,3)25-17(24)22-8-5-6-12(22)10-21-9-7-14-13(11-21)15(23)20-16(19-14)26-4/h12H,5-11H2,1-4H3,(H,19,20,23)
InChIKeyINRNWMAERLHZCS-UHFFFAOYSA-N
XLogP2.25
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (CID 135916466) is tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is CSc1nc2c(c(=O)[nH]1)CN(CC1CCCN1C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is INRNWMAERLHZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-18(2,3)25-17(24)22-8-5-6-12(22)10-21-9-7-14-13(11-21)15(23)20-16(19-14)26-4/h12H,5-11H2,1-4H3,(H,19,20,23).
What are the key properties of tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 380.51 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135916466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).