3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C26H18N4O2 — CID 6882767

IUPAC3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2[nH]c3c(=O)n(/N=C/c4c5ccccc5cc5ccccc45)c(=O)[nH]c3c2c1
InChIInChI=1S/C26H18N4O2/c1-15-10-11-22-20(12-15)23-24(28-22)25(31)30(26(32)29-23)27-14-21-18-8-4-2-6-16(18)13-17-7-3-5-9-19(17)21/h2-14,28H,1H3,(H,29,32)/b27-14+
InChIKeyQBLXSPKHMZXHCP-MZJWZYIUSA-N
MW418.46 g/mol
LogP4.67
Rot. Bonds2

About 3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 6882767) has the molecular formula C26H18N4O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID6882767
Molecular FormulaC26H18N4O2
Molecular Weight418.46 g/mol
Exact Mass418.14
IUPAC Name3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2[nH]c3c(=O)n(/N=C/c4c5ccccc5cc5ccccc45)c(=O)[nH]c3c2c1
InChIInChI=1S/C26H18N4O2/c1-15-10-11-22-20(12-15)23-24(28-22)25(31)30(26(32)29-23)27-14-21-18-8-4-2-6-16(18)13-17-7-3-5-9-19(17)21/h2-14,28H,1H3,(H,29,32)/b27-14+
InChIKeyQBLXSPKHMZXHCP-MZJWZYIUSA-N
XLogP4.67
TPSA83.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 6882767) is 3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is Cc1ccc2[nH]c3c(=O)n(/N=C/c4c5ccccc5cc5ccccc45)c(=O)[nH]c3c2c1.
What is the InChIKey of 3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is QBLXSPKHMZXHCP-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H18N4O2/c1-15-10-11-22-20(12-15)23-24(28-22)25(31)30(26(32)29-23)27-14-21-18-8-4-2-6-16(18)13-17-7-3-5-9-19(17)21/h2-14,28H,1H3,(H,29,32)/b27-14+.
What are the key properties of 3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 418.46 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 6882767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).