[4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone

C21H20ClN5O3 — CID 42809335

IUPAC[4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCCc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C21H20ClN5O3/c1-2-19-23-18-13-15(22)6-7-17(18)20(24-19)25-8-10-26(11-9-25)21(28)14-4-3-5-16(12-14)27(29)30/h3-7,12-13H,2,8-11H2,1H3
InChIKeyNWDQNGJKOIWZFU-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.72
Rot. Bonds4

About [4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone

[4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 42809335) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is [4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID42809335
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name[4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCCc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C21H20ClN5O3/c1-2-19-23-18-13-15(22)6-7-17(18)20(24-19)25-8-10-26(11-9-25)21(28)14-4-3-5-16(12-14)27(29)30/h3-7,12-13H,2,8-11H2,1H3
InChIKeyNWDQNGJKOIWZFU-UHFFFAOYSA-N
XLogP3.72
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.72
H-Bond Donors ≤ 50
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

4-(7-chloro-2-ethylquinazolin-4-yl)-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 24720201
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 1027182
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373
[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 39073037
[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 1462180
[4-(6,8-dichloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 83282805
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 7292567
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
[4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42799596
[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 133314829
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645

Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 42809335) is [4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone is CCc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of [4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is NWDQNGJKOIWZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-2-19-23-18-13-15(22)6-7-17(18)20(24-19)25-8-10-26(11-9-25)21(28)14-4-3-5-16(12-14)27(29)30/h3-7,12-13H,2,8-11H2,1H3.
What are the key properties of [4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 425.88 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-2-ethylquinazolin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 42809335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).