1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione

C26H22ClN3O2 — CID 20914433

IUPAC1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1Cc1cccc(Cl)c1)n2C
InChIInChI=1S/C26H22ClN3O2/c1-16-11-12-22-20(13-16)23-24(28(22)3)25(31)30(21-10-5-4-7-17(21)2)26(32)29(23)15-18-8-6-9-19(27)14-18/h4-14H,15H2,1-3H3
InChIKeyVFKQPZPZNTXVBT-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.96
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione

1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione (PubChem CID 20914433) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
PubChem CID20914433
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1Cc1cccc(Cl)c1)n2C
InChIInChI=1S/C26H22ClN3O2/c1-16-11-12-22-20(13-16)23-24(28(22)3)25(31)30(21-10-5-4-7-17(21)2)26(32)29(23)15-18-8-6-9-19(27)14-18/h4-14H,15H2,1-3H3
InChIKeyVFKQPZPZNTXVBT-UHFFFAOYSA-N
XLogP4.96
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914438
1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 16811560
3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914426
3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914419
3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione
CID 20914425
1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione
CID 20914460
3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914487
3-(3-chlorophenyl)-8-methoxy-1-[(4-methoxyphenyl)methyl]-5-methylpyrimido[5,4-b]indole-2,4-dione
CID 20914586
3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione
CID 22424039
8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
CID 20914568
1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914504
3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 17147921

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione (CID 20914433) is 1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione is Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1Cc1cccc(Cl)c1)n2C.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
The InChIKey is VFKQPZPZNTXVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-16-11-12-22-20(13-16)23-24(28(22)3)25(31)30(21-10-5-4-7-17(21)2)26(32)29(23)15-18-8-6-9-19(27)14-18/h4-14H,15H2,1-3H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione?
1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione has a molecular weight of 443.93 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 20914433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).