6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline

C23H27BrN3O3P — CID 87197512

IUPAC6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline
SMILESCCOP(=O)(Cc1ccc(-c2nc(N3CCCC3)c3cc(Br)ccc3n2)cc1)OCC
InChIInChI=1S/C23H27BrN3O3P/c1-3-29-31(28,30-4-2)16-17-7-9-18(10-8-17)22-25-21-12-11-19(24)15-20(21)23(26-22)27-13-5-6-14-27/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyHSTRAEWIMXUCBV-UHFFFAOYSA-N
MW504.37 g/mol
LogP6.43
Rot. Bonds8

About 6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline

6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline (PubChem CID 87197512) has the molecular formula C23H27BrN3O3P and a molecular weight of 504.37 g/mol. Its IUPAC name is 6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline.

Molecular Properties

Compound Name6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline
PubChem CID87197512
Molecular FormulaC23H27BrN3O3P
Molecular Weight504.37 g/mol
Exact Mass503.10
IUPAC Name6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline
SMILESCCOP(=O)(Cc1ccc(-c2nc(N3CCCC3)c3cc(Br)ccc3n2)cc1)OCC
InChIInChI=1S/C23H27BrN3O3P/c1-3-29-31(28,30-4-2)16-17-7-9-18(10-8-17)22-25-21-12-11-19(24)15-20(21)23(26-22)27-13-5-6-14-27/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyHSTRAEWIMXUCBV-UHFFFAOYSA-N
XLogP6.43
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.37
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-methylquinazoline
CID 71542984
N-benzyl-6-bromo-N-methylquinazolin-4-amine
CID 660009
6-Bromo-4-(4-methylpiperazin-1-yl)-2-phenylquinazoline
CID 23742064
N-benzyl-6-bromo-N-ethyl-4-quinazolinamine hydrochloride
CID 709522
3-[[6-Bromo-2-[methyl-(1-methylpyrrolidin-3-yl)amino]quinazolin-4-yl]-methylamino]propanenitrile
CID 156016437
6-Bromo-4-(4-methylpiperidin-1-yl)-2-phenylquinazoline
CID 23933786
4-Diethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]quinazoline
CID 164666884
2-((6-Bromo-4-phenylquinazolin-2-yl)(methyl)amino)ethanol
CID 6461946
6-Bromo-4-phenyl-2-(pyrrolidin-1-yl)quinazoline
CID 3574106
6-bromo-N,N-diethyl-4-phenylquinazolin-2-amine
CID 5237689
6-bromo-2-(2-fluorophenyl)-N,N-dimethylquinazolin-4-amine
CID 59212803
6-Bromo-2-(2-fluorophenyl)-4-piperidin-1-ylquinazoline
CID 59213522

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline?
The IUPAC name of 6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline (CID 87197512) is 6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline.
What is the SMILES notation for 6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline?
The canonical SMILES for 6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline is CCOP(=O)(Cc1ccc(-c2nc(N3CCCC3)c3cc(Br)ccc3n2)cc1)OCC.
What is the InChIKey of 6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline?
The InChIKey is HSTRAEWIMXUCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN3O3P/c1-3-29-31(28,30-4-2)16-17-7-9-18(10-8-17)22-25-21-12-11-19(24)15-20(21)23(26-22)27-13-5-6-14-27/h7-12,15H,3-6,13-14,16H2,1-2H3.
What are the key properties of 6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline?
6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline has a molecular weight of 504.37 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-4-pyrrolidin-1-ylquinazoline is sourced from PubChem (CID 87197512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).