tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate

C18H24N4O4 — CID 169027561

IUPACtert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate
SMILESCc1nc2cc(=O)n([C@@H]3C[C@@H](C)N(C(=O)OC(C)(C)C)C3)cc2c(=O)[nH]1
InChIInChI=1S/C18H24N4O4/c1-10-6-12(8-21(10)17(25)26-18(3,4)5)22-9-13-14(7-15(22)23)19-11(2)20-16(13)24/h7,9-10,12H,6,8H2,1-5H3,(H,19,20,24)/t10-,12-/m1/s1
InChIKeyDUKOXFULYWMFGY-ZYHUDNBSSA-N
MW360.41 g/mol
LogP1.96
Rot. Bonds1

About tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate (PubChem CID 169027561) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate
PubChem CID169027561
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Nametert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate
SMILESCc1nc2cc(=O)n([C@@H]3C[C@@H](C)N(C(=O)OC(C)(C)C)C3)cc2c(=O)[nH]1
InChIInChI=1S/C18H24N4O4/c1-10-6-12(8-21(10)17(25)26-18(3,4)5)22-9-13-14(7-15(22)23)19-11(2)20-16(13)24/h7,9-10,12H,6,8H2,1-5H3,(H,19,20,24)/t10-,12-/m1/s1
InChIKeyDUKOXFULYWMFGY-ZYHUDNBSSA-N
XLogP1.96
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate (CID 169027561) is tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate is Cc1nc2cc(=O)n([C@@H]3C[C@@H](C)N(C(=O)OC(C)(C)C)C3)cc2c(=O)[nH]1.
What is the InChIKey of tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate?
The InChIKey is DUKOXFULYWMFGY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-10-6-12(8-21(10)17(25)26-18(3,4)5)22-9-13-14(7-15(22)23)19-11(2)20-16(13)24/h7,9-10,12H,6,8H2,1-5H3,(H,19,20,24)/t10-,12-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169027561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).