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

C18H28N4O3 — CID 135916467

IUPACtert-butyl 2-[(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)CN(CC1CCCN1C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H28N4O3/c1-12-19-15-7-9-21(11-14(15)16(23)20-12)10-13-6-5-8-22(13)17(24)25-18(2,3)4/h13H,5-11H2,1-4H3,(H,19,20,23)
InChIKeyYQJDGBCCIMTVAY-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.84
Rot. Bonds2

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

tert-butyl 2-[(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 135916467) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl 2-[(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID135916467
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 2-[(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)CN(CC1CCCN1C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H28N4O3/c1-12-19-15-7-9-21(11-14(15)16(23)20-12)10-13-6-5-8-22(13)17(24)25-18(2,3)4/h13H,5-11H2,1-4H3,(H,19,20,23)
InChIKeyYQJDGBCCIMTVAY-UHFFFAOYSA-N
XLogP1.84
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propan-2-yl]carbamate
CID 135916450
Tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
CID 135916470
Tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate
CID 135920232
tert-Butyl 4-hydroxy-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate
CID 135741587
tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 136011114
tert-butyl 2,8,8-trimethyl-4-oxo-5,7-dihydro-3H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 136123305
tert-butyl 4-hydroxy-2,6-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 136614157
tert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 137308007
tert-butyl 2,7-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 137308013
tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 137308014
tert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 137308015
tert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 137308016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methyl-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-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (CID 135916467) is tert-butyl 2-[(2-methyl-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-methyl-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-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is Cc1nc2c(c(=O)[nH]1)CN(CC1CCCN1C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-[(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is YQJDGBCCIMTVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12-19-15-7-9-21(11-14(15)16(23)20-12)10-13-6-5-8-22(13)17(24)25-18(2,3)4/h13H,5-11H2,1-4H3,(H,19,20,23).
What are the key properties of tert-butyl 2-[(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135916467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).