2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde

C22H23N5O4 — CID 10669860

IUPAC2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccccc4C=O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H23N5O4/c1-30-18-11-16-17(12-19(18)31-2)24-22(25-20(16)23)27-9-7-26(8-10-27)21(29)15-6-4-3-5-14(15)13-28/h3-6,11-13H,7-10H2,1-2H3,(H2,23,24,25)
InChIKeyJWNLNJPBMCKENY-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.00
Rot. Bonds5

About 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde

2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde (PubChem CID 10669860) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde.

Molecular Properties

Compound Name2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde
PubChem CID10669860
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccccc4C=O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C22H23N5O4/c1-30-18-11-16-17(12-19(18)31-2)24-22(25-20(16)23)27-9-7-26(8-10-27)21(29)15-6-4-3-5-14(15)13-28/h3-6,11-13H,7-10H2,1-2H3,(H2,23,24,25)
InChIKeyJWNLNJPBMCKENY-UHFFFAOYSA-N
XLogP2.00
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde?
The IUPAC name of 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde (CID 10669860) is 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde.
What is the SMILES notation for 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde?
The canonical SMILES for 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde is COc1cc2nc(N3CCN(C(=O)c4ccccc4C=O)CC3)nc(N)c2cc1OC.
What is the InChIKey of 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde?
The InChIKey is JWNLNJPBMCKENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-30-18-11-16-17(12-19(18)31-2)24-22(25-20(16)23)27-9-7-26(8-10-27)21(29)15-6-4-3-5-14(15)13-28/h3-6,11-13H,7-10H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde?
2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde has a molecular weight of 421.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]benzaldehyde is sourced from PubChem (CID 10669860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).