tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate

C18H25N5O3 — CID 158937901

IUPACtert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
SMILESCC1(CC(=O)OC(C)(C)C)CCN(c2ncc3nc[nH]c(=O)c3n2)CC1
InChIInChI=1S/C18H25N5O3/c1-17(2,3)26-13(24)9-18(4)5-7-23(8-6-18)16-19-10-12-14(22-16)15(25)21-11-20-12/h10-11H,5-9H2,1-4H3,(H,20,21,25)
InChIKeyJJWLNZALHZTKCL-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate

tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate (PubChem CID 158937901) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
PubChem CID158937901
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Nametert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
SMILESCC1(CC(=O)OC(C)(C)C)CCN(c2ncc3nc[nH]c(=O)c3n2)CC1
InChIInChI=1S/C18H25N5O3/c1-17(2,3)26-13(24)9-18(4)5-7-23(8-6-18)16-19-10-12-14(22-16)15(25)21-11-20-12/h10-11H,5-9H2,1-4H3,(H,20,21,25)
InChIKeyJJWLNZALHZTKCL-UHFFFAOYSA-N
XLogP2.05
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
CID 161233827
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213
tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156504984
tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 161362762
tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate
CID 156504967
tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 158451234
[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate
CID 156797269
tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166539290
tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 135638419
tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate
CID 166538422
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 140904073

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate (CID 158937901) is tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate is CC1(CC(=O)OC(C)(C)C)CCN(c2ncc3nc[nH]c(=O)c3n2)CC1.
What is the InChIKey of tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate?
The InChIKey is JJWLNZALHZTKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-17(2,3)26-13(24)9-18(4)5-7-23(8-6-18)16-19-10-12-14(22-16)15(25)21-11-20-12/h10-11H,5-9H2,1-4H3,(H,20,21,25).
What are the key properties of tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate?
tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate has a molecular weight of 359.43 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate is sourced from PubChem (CID 158937901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).