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'}

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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).