[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone

C20H23N5O3 — CID 133461092

IUPAC[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1nc2c(c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)n1)CCCC2
InChIInChI=1S/C20H23N5O3/c1-14-21-18-5-3-2-4-17(18)19(22-14)23-10-12-24(13-11-23)20(26)15-6-8-16(9-7-15)25(27)28/h6-9H,2-5,10-13H2,1H3
InChIKeyHABRIDKSDNFPIV-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.53
Rot. Bonds3

About [4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone

[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 133461092) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID133461092
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1nc2c(c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)n1)CCCC2
InChIInChI=1S/C20H23N5O3/c1-14-21-18-5-3-2-4-17(18)19(22-14)23-10-12-24(13-11-23)20(26)15-6-8-16(9-7-15)25(27)28/h6-9H,2-5,10-13H2,1H3
InChIKeyHABRIDKSDNFPIV-UHFFFAOYSA-N
XLogP2.53
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.53
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-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 1027132
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 4597379
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone
CID 7493438
(4-nitrophenyl)-[4-(5-propan-2-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42803068
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42799479
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone (CID 133461092) is [4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone is Cc1nc2c(c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)n1)CCCC2.
What is the InChIKey of [4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is HABRIDKSDNFPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14-21-18-5-3-2-4-17(18)19(22-14)23-10-12-24(13-11-23)20(26)15-6-8-16(9-7-15)25(27)28/h6-9H,2-5,10-13H2,1H3.
What are the key properties of [4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 381.44 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 133461092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).