5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione

C23H22N4O3 — CID 16766799

IUPAC5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione
SMILESCOc1ccc(C2=NN=C(c3ccc(C)cc3)Cc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22N4O3/c1-14-5-7-15(8-6-14)18-13-19-20(22(28)27(3)23(29)26(19)2)21(25-24-18)16-9-11-17(30-4)12-10-16/h5-12H,13H2,1-4H3
InChIKeyVTMZUEWXTNHWNY-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.20
Rot. Bonds3

About 5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione

5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione (PubChem CID 16766799) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione
PubChem CID16766799
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione
SMILESCOc1ccc(C2=NN=C(c3ccc(C)cc3)Cc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22N4O3/c1-14-5-7-15(8-6-14)18-13-19-20(22(28)27(3)23(29)26(19)2)21(25-24-18)16-9-11-17(30-4)12-10-16/h5-12H,13H2,1-4H3
InChIKeyVTMZUEWXTNHWNY-UHFFFAOYSA-N
XLogP2.20
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yl acetate
CID 655363
Ammonium 5-(4-(benzyloxy)benzyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
CID 24747675
7-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)-1-methyl-8-(4-methylphenoxy)-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
CID 124001594
5-[{[3-(4-ethylphenoxy)propyl]amino}(2-fluorophenyl)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 135571549
5-[4-(Benzyloxy)benzyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
CID 1399396
5-[(4-methoxyphenyl)carbonyl]-1,3-dimethyl-6-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione
CID 24206251
2-(Cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-(2-methylpropyl)-3,7-dihydropyrrolo[3,2-c]pyridine-4,6-dione
CID 143302318
[(2R)-2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate
CID 1116774
[(2S)-2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] acetate
CID 1116775
[(2S)-2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate
CID 1797878
7-(4-Methoxyphenyl)-1,3-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 4889672
5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yl propanoate
CID 5238426

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione?
The IUPAC name of 5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione (CID 16766799) is 5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione is COc1ccc(C2=NN=C(c3ccc(C)cc3)Cc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione?
The InChIKey is VTMZUEWXTNHWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14-5-7-15(8-6-14)18-13-19-20(22(28)27(3)23(29)26(19)2)21(25-24-18)16-9-11-17(30-4)12-10-16/h5-12H,13H2,1-4H3.
What are the key properties of 5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione?
5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione has a molecular weight of 402.45 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1,3-dimethyl-8-(4-methylphenyl)-9H-pyrimido[5,4-d]diazepine-2,4-dione is sourced from PubChem (CID 16766799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).