N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

C21H24N6O3 — CID 22707383

IUPACN-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(N)cc4)CC3)c2cc1OC
InChIInChI=1S/C21H24N6O3/c1-29-18-11-16-17(12-19(18)30-2)23-13-24-20(16)26-7-9-27(10-8-26)21(28)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10,22H2,1-2H3,(H,25,28)
InChIKeyYFIPWCGNWSYZIN-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.58
Rot. Bonds4

About N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide (PubChem CID 22707383) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
PubChem CID22707383
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(N)cc4)CC3)c2cc1OC
InChIInChI=1S/C21H24N6O3/c1-29-18-11-16-17(12-19(18)30-2)23-13-24-20(16)26-7-9-27(10-8-26)21(28)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10,22H2,1-2H3,(H,25,28)
InChIKeyYFIPWCGNWSYZIN-UHFFFAOYSA-N
XLogP2.58
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
N-(4-butoxyphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707356
4-(6,7-dimethoxyquinazolin-4-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11112014
4-(6,7-dimethoxyquinazolin-4-yl)-N-(3-propan-2-ylphenyl)piperazine-1-carboxamide
CID 22707451
4-(7-ethoxy-6-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10115819
N-(4-cyanophenyl)-4-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]piperazine-1-carboxamide
CID 10344304
4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 10118413
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid
CID 11190431
N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 11200526
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide
CID 22707479

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide (CID 22707383) is N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide is COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(N)cc4)CC3)c2cc1OC.
What is the InChIKey of N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
The InChIKey is YFIPWCGNWSYZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-29-18-11-16-17(12-19(18)30-2)23-13-24-20(16)26-7-9-27(10-8-26)21(28)25-15-5-3-14(22)4-6-15/h3-6,11-13H,7-10,22H2,1-2H3,(H,25,28).
What are the key properties of N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 22707383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).