1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione

C61H85N11O8 — CID 160882249

IUPAC1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione
SMILESCC(C)(C)n1c(=O)c2ccccc2n(C(C)(C)C)c1=O.CC(C)(C)n1c(=O)c2ccncc2n(C(C)(C)C)c1=O.CC(C)(C)n1c(=O)c2cnccc2n(C(C)(C)C)c1=O.CC(C)(C)n1c(=O)c2ncccc2n(C(C)(C)C)c1=O
InChIInChI=1S/C16H22N2O2.3C15H21N3O2/c1-15(2,3)17-12-10-8-7-9-11(12)13(19)18(14(17)20)16(4,5)6;1-14(2,3)17-11-7-8-16-9-10(11)12(19)18(13(17)20)15(4,5)6;1-14(2,3)17-11-9-16-8-7-10(11)12(19)18(13(17)20)15(4,5)6;1-14(2,3)17-10-8-7-9-16-11(10)12(19)18(13(17)20)15(4,5)6/h7-10H,1-6H3;3*7-9H,1-6H3
InChIKeySNENAGYSYPOARO-UHFFFAOYSA-N
MW1100.42 g/mol
LogP8.88
Rot. Bonds

About 1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione

1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione (PubChem CID 160882249) has the molecular formula C61H85N11O8 and a molecular weight of 1100.42 g/mol. Its IUPAC name is 1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione.

Molecular Properties

Compound Name1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione
PubChem CID160882249
Molecular FormulaC61H85N11O8
Molecular Weight1100.42 g/mol
Exact Mass1099.66
IUPAC Name1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione
SMILESCC(C)(C)n1c(=O)c2ccccc2n(C(C)(C)C)c1=O.CC(C)(C)n1c(=O)c2ccncc2n(C(C)(C)C)c1=O.CC(C)(C)n1c(=O)c2cnccc2n(C(C)(C)C)c1=O.CC(C)(C)n1c(=O)c2ncccc2n(C(C)(C)C)c1=O
InChIInChI=1S/C16H22N2O2.3C15H21N3O2/c1-15(2,3)17-12-10-8-7-9-11(12)13(19)18(14(17)20)16(4,5)6;1-14(2,3)17-11-7-8-16-9-10(11)12(19)18(13(17)20)15(4,5)6;1-14(2,3)17-11-9-16-8-7-10(11)12(19)18(13(17)20)15(4,5)6;1-14(2,3)17-10-8-7-9-16-11(10)12(19)18(13(17)20)15(4,5)6/h7-10H,1-6H3;3*7-9H,1-6H3
InChIKeySNENAGYSYPOARO-UHFFFAOYSA-N
XLogP8.88
TPSA214.67 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.42
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1,3-ditert-butylquinazoline-2,4-dione
CID 69087292
1,3-ditert-butylimidazo[4,5-b]pyridin-2-one
CID 177289044
5-methylbenzo[c][1,6]naphthyridin-6-one
CID 10727152
2-methylpyrrolo[3,4-f][2,7]phenanthroline
CID 140950302
2-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-3-one
CID 157405858
9-pyrido[3,4-b]indol-9-ylpyrido[3,4-b]indole
CID 86059681
benzo[f][1,7]phenanthroline;bis(benzo[f][1,8]phenanthroline);benzo[f][1,9]phenanthroline;benzo[f][3,8]phenanthroline;ethane;phenanthro[9,10-b]pyrazine;phenanthro[9,10-d]pyrimidine
CID 159905884
6-propan-2-ylbenzo[c][2,7]naphthyridin-5-one
CID 154465601
5-(3-triphenylen-2-ylphenyl)pyrido[4,3-c][1,5]naphthyridin-6-one
CID 146311269
5-phenyl-8-(9-phenylpyrido[2,3-b]indol-6-yl)pyrido[4,3-b]indole;5-phenyl-8-(9-phenylpyrido[3,4-b]indol-6-yl)pyrido[3,2-b]indole;5-phenyl-8-(9-phenylpyrido[3,4-b]indol-6-yl)pyrido[4,3-b]indole
CID 159102469
4-methyl-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140950203
4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948940

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione?
The IUPAC name of 1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione (CID 160882249) is 1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione.
What is the SMILES notation for 1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione?
The canonical SMILES for 1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione is CC(C)(C)n1c(=O)c2ccccc2n(C(C)(C)C)c1=O.CC(C)(C)n1c(=O)c2ccncc2n(C(C)(C)C)c1=O.CC(C)(C)n1c(=O)c2cnccc2n(C(C)(C)C)c1=O.CC(C)(C)n1c(=O)c2ncccc2n(C(C)(C)C)c1=O.
What is the InChIKey of 1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione?
The InChIKey is SNENAGYSYPOARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.3C15H21N3O2/c1-15(2,3)17-12-10-8-7-9-11(12)13(19)18(14(17)20)16(4,5)6;1-14(2,3)17-11-7-8-16-9-10(11)12(19)18(13(17)20)15(4,5)6;1-14(2,3)17-11-9-16-8-7-10(11)12(19)18(13(17)20)15(4,5)6;1-14(2,3)17-10-8-7-9-16-11(10)12(19)18(13(17)20)15(4,5)6/h7-10H,1-6H3;3*7-9H,1-6H3.
What are the key properties of 1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione?
1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione has a molecular weight of 1100.42 g/mol, XLogP of 8.88, 0 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylpyrido[3,2-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[3,4-d]pyrimidine-2,4-dione;1,3-ditert-butylpyrido[4,3-d]pyrimidine-2,4-dione;1,3-ditert-butylquinazoline-2,4-dione is sourced from PubChem (CID 160882249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).