11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H18Cl2N6O — CID 4915955

IUPAC11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(c2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C20H18Cl2N6O/c21-14-4-6-15(7-5-14)23-19-24-18(22)25-20(26-19)27-9-12-8-13(11-27)16-2-1-3-17(29)28(16)10-12/h1-7,12-13H,8-11H2,(H,23,24,25,26)
InChIKeyMBOWRXNOPZCLNQ-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.71
Rot. Bonds3

About 11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4915955) has the molecular formula C20H18Cl2N6O and a molecular weight of 429.31 g/mol. Its IUPAC name is 11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID4915955
Molecular FormulaC20H18Cl2N6O
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Name11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(c2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C20H18Cl2N6O/c21-14-4-6-15(7-5-14)23-19-24-18(22)25-20(26-19)27-9-12-8-13(11-27)16-2-1-3-17(29)28(16)10-12/h1-7,12-13H,8-11H2,(H,23,24,25,26)
InChIKeyMBOWRXNOPZCLNQ-UHFFFAOYSA-N
XLogP3.71
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26524925
(1S,9S)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7273110
(1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1074704
11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 5302799
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131905629
(1S,9S)-11-(4-pyridin-3-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 72879253
N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 3661264
(1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11921772
(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99993018
N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide
CID 98201867
3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 3618539

Frequently Asked Questions

What is the IUPAC name of 11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 4915955) is 11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1CC1CC2CN(c2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)C1.
What is the InChIKey of 11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MBOWRXNOPZCLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O/c21-14-4-6-15(7-5-14)23-19-24-18(22)25-20(26-19)27-9-12-8-13(11-27)16-2-1-3-17(29)28(16)10-12/h1-7,12-13H,8-11H2,(H,23,24,25,26).
What are the key properties of 11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 429.31 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4915955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).