6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine

C20H23BrCl2N5O3P — CID 71616700

IUPAC6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine
SMILESNP(=O)(OCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIInChI=1S/C20H23BrCl2N5O3P/c21-15-2-1-3-16(12-15)27-20-18-13-17(4-5-19(18)25-14-26-20)30-10-11-31-32(24,29)28(8-6-22)9-7-23/h1-5,12-14H,6-11H2,(H2,24,29)(H,25,26,27)
InChIKeyIFGRZKHRJZWZKC-UHFFFAOYSA-N
MW563.22 g/mol
LogP5.38
Rot. Bonds12

About 6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine

6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine (PubChem CID 71616700) has the molecular formula C20H23BrCl2N5O3P and a molecular weight of 563.22 g/mol. Its IUPAC name is 6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine
PubChem CID71616700
Molecular FormulaC20H23BrCl2N5O3P
Molecular Weight563.22 g/mol
Exact Mass561.01
IUPAC Name6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine
SMILESNP(=O)(OCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIInChI=1S/C20H23BrCl2N5O3P/c21-15-2-1-3-16(12-15)27-20-18-13-17(4-5-19(18)25-14-26-20)30-10-11-31-32(24,29)28(8-6-22)9-7-23/h1-5,12-14H,6-11H2,(H2,24,29)(H,25,26,27)
InChIKeyIFGRZKHRJZWZKC-UHFFFAOYSA-N
XLogP5.38
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.22
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-7-[4-(dimethylamino)butoxy]quinazolin-4-amine
CID 140994402
[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate
CID 67583918
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
6-bromo-N-(3-methoxyphenyl)quinazolin-4-amine
CID 709498
6-bromo-N-(3-chlorophenyl)quinazolin-4-amine
CID 720635
4-N-(3-bromophenyl)-6-N-butan-2-ylquinazoline-4,6-diamine
CID 152645355
[[3-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino] N-tert-butyl-N-phenylcarbamate
CID 87618639
3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate
CID 44564192
4-N-(3-bromophenyl)-6-N-[[3-(4-chlorophenoxy)phenyl]methyl]quinazoline-4,6-diamine
CID 11432571
3-[4-(3-ethynylanilino)quinazolin-6-yl]oxy-N-hydroxypropanamide
CID 24945016
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate
CID 68905181

Frequently Asked Questions

What is the IUPAC name of 6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine?
The IUPAC name of 6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine (CID 71616700) is 6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine?
The canonical SMILES for 6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine is NP(=O)(OCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl.
What is the InChIKey of 6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine?
The InChIKey is IFGRZKHRJZWZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrCl2N5O3P/c21-15-2-1-3-16(12-15)27-20-18-13-17(4-5-19(18)25-14-26-20)30-10-11-31-32(24,29)28(8-6-22)9-7-23/h1-5,12-14H,6-11H2,(H2,24,29)(H,25,26,27).
What are the key properties of 6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine?
6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine has a molecular weight of 563.22 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethoxy]-N-(3-bromophenyl)quinazolin-4-amine is sourced from PubChem (CID 71616700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).