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

C20H32N4O3 — CID 135916468

IUPACtert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(CC1CCCN1C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H32N4O3/c1-13(2)17-21-16-8-10-23(12-15(16)18(25)22-17)11-14-7-6-9-24(14)19(26)27-20(3,4)5/h13-14H,6-12H2,1-5H3,(H,21,22,25)
InChIKeyMYKIPVJFOKJQTP-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.65
Rot. Bonds3

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

tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 135916468) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID135916468
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Nametert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(CC1CCCN1C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H32N4O3/c1-13(2)17-21-16-8-10-23(12-15(16)18(25)22-17)11-14-7-6-9-24(14)19(26)27-20(3,4)5/h13-14H,6-12H2,1-5H3,(H,21,22,25)
InChIKeyMYKIPVJFOKJQTP-UHFFFAOYSA-N
XLogP2.65
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(cyclopropylmethyl)-7-[(1-isopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136232514
7-Cyclohexyl-2-(1-propanoylpyrrolidin-3-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796967
2-(1-Butanoylpyrrolidin-3-yl)-6-cyclopentyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136797154
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 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 137308007
tert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 137308008
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
Tert-butyl 4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (CID 135916468) is tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is CC(C)c1nc2c(c(=O)[nH]1)CN(CC1CCCN1C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is MYKIPVJFOKJQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-13(2)17-21-16-8-10-23(12-15(16)18(25)22-17)11-14-7-6-9-24(14)19(26)27-20(3,4)5/h13-14H,6-12H2,1-5H3,(H,21,22,25).
What are the key properties of tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135916468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).