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

2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one
CID 135833361
2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one
CID 136508635
7,8-dichloro-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
CID 162391536
2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612058
N-(3,4-dichlorophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
CID 3104737
2-(3-chloro-4-methylanilino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779009
6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
CID 136808608
5,6-dichloro-N-(3,4-dichlorophenyl)-1H-benzimidazol-2-amine
CID 24970680
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485511
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 6045967
2-N-(3,4-dichlorophenyl)-3H-benzimidazole-2,5-diamine;dihydrochloride
CID 24970676

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).