2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one

C22H15Cl2N5O3 — CID 135833334

IUPAC2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one
SMILESCc1cc(/C=C/c2ccncc2)c2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1[N+](=O)[O-]
InChIInChI=1S/C22H15Cl2N5O3/c1-12-10-14(3-2-13-6-8-25-9-7-13)19-18(20(12)29(31)32)21(30)28-22(27-19)26-15-4-5-16(23)17(24)11-15/h2-11H,1H3,(H2,26,27,28,30)/b3-2+
InChIKeyBPUDNIOLDSSMSQ-NSCUHMNNSA-N
MW468.30 g/mol
LogP5.76
Rot. Bonds5

About 2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one

2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one (PubChem CID 135833334) has the molecular formula C22H15Cl2N5O3 and a molecular weight of 468.30 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one
PubChem CID135833334
Molecular FormulaC22H15Cl2N5O3
Molecular Weight468.30 g/mol
Exact Mass467.06
IUPAC Name2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one
SMILESCc1cc(/C=C/c2ccncc2)c2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1[N+](=O)[O-]
InChIInChI=1S/C22H15Cl2N5O3/c1-12-10-14(3-2-13-6-8-25-9-7-13)19-18(20(12)29(31)32)21(30)28-22(27-19)26-15-4-5-16(23)17(24)11-15/h2-11H,1H3,(H2,26,27,28,30)/b3-2+
InChIKeyBPUDNIOLDSSMSQ-NSCUHMNNSA-N
XLogP5.76
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 3562519
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CID 4246828
CID 4246828
CID 13560184
CID 13560184
CID 18728122
CID 18728122
CID 58496493
CID 58496493
CID 59089727
CID 59089727
CID 68530395
CID 68530395
CID 135833340
CID 135833340
CID 135833352
CID 135833352

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one (CID 135833334) is 2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one is Cc1cc(/C=C/c2ccncc2)c2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one?
The InChIKey is BPUDNIOLDSSMSQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H15Cl2N5O3/c1-12-10-14(3-2-13-6-8-25-9-7-13)19-18(20(12)29(31)32)21(30)28-22(27-19)26-15-4-5-16(23)17(24)11-15/h2-11H,1H3,(H2,26,27,28,30)/b3-2+.
What are the key properties of 2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one?
2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one has a molecular weight of 468.30 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135833334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).