2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine

C21H24N6O3 — CID 133333579

IUPAC2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCN(Cc2nc(N)c3ccccc3n2)CC1
InChIInChI=1S/C21H24N6O3/c1-30-14-15-12-16(27(28)29)6-7-19(15)26-10-8-25(9-11-26)13-20-23-18-5-3-2-4-17(18)21(22)24-20/h2-7,12H,8-11,13-14H2,1H3,(H2,22,23,24)
InChIKeyYSEXOEYOBITANH-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.59
Rot. Bonds6

About 2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine

2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine (PubChem CID 133333579) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine
PubChem CID133333579
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCN(Cc2nc(N)c3ccccc3n2)CC1
InChIInChI=1S/C21H24N6O3/c1-30-14-15-12-16(27(28)29)6-7-19(15)26-10-8-25(9-11-26)13-20-23-18-5-3-2-4-17(18)21(22)24-20/h2-7,12H,8-11,13-14H2,1H3,(H2,22,23,24)
InChIKeyYSEXOEYOBITANH-UHFFFAOYSA-N
XLogP2.59
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 71680780
2-[[4-(5,6-dimethylpyridazin-3-yl)piperazin-1-yl]methyl]quinazolin-4-amine
CID 133489031
4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 133340855
cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065822
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 37132776
1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine
CID 133348234
N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide
CID 133418133
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 37129641
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 34700412
2-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]quinazolin-4-amine
CID 115304884
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
2-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-amine
CID 17424498

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine?
The IUPAC name of 2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine (CID 133333579) is 2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine?
The canonical SMILES for 2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine is COCc1cc([N+](=O)[O-])ccc1N1CCN(Cc2nc(N)c3ccccc3n2)CC1.
What is the InChIKey of 2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine?
The InChIKey is YSEXOEYOBITANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-30-14-15-12-16(27(28)29)6-7-19(15)26-10-8-25(9-11-26)13-20-23-18-5-3-2-4-17(18)21(22)24-20/h2-7,12H,8-11,13-14H2,1H3,(H2,22,23,24).
What are the key properties of 2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine?
2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine has a molecular weight of 408.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]methyl]quinazolin-4-amine is sourced from PubChem (CID 133333579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).