N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide

C28H32N8O2 — CID 166785933

IUPACN-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide
SMILES[H]/N=C(\c1ccc(NC(C)=O)cc1)c1c(N)ncnc1NC(C)c1nc2ccccc2c(=O)n1C(CC)CC
InChIInChI=1S/C28H32N8O2/c1-5-20(6-2)36-27(35-22-10-8-7-9-21(22)28(36)38)16(3)33-26-23(25(30)31-15-32-26)24(29)18-11-13-19(14-12-18)34-17(4)37/h7-16,20,29H,5-6H2,1-4H3,(H,34,37)(H3,30,31,32,33)/b29-24+
InChIKeyYVRTTWAZPHGFEV-RMLRFSFXSA-N
MW512.62 g/mol
LogP4.68
Rot. Bonds9

About N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide

N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide (PubChem CID 166785933) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide
PubChem CID166785933
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC NameN-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide
SMILES[H]/N=C(\c1ccc(NC(C)=O)cc1)c1c(N)ncnc1NC(C)c1nc2ccccc2c(=O)n1C(CC)CC
InChIInChI=1S/C28H32N8O2/c1-5-20(6-2)36-27(35-22-10-8-7-9-21(22)28(36)38)16(3)33-26-23(25(30)31-15-32-26)24(29)18-11-13-19(14-12-18)34-17(4)37/h7-16,20,29H,5-6H2,1-4H3,(H,34,37)(H3,30,31,32,33)/b29-24+
InChIKeyYVRTTWAZPHGFEV-RMLRFSFXSA-N
XLogP4.68
TPSA151.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide 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

N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide
CID 146662667
2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146663041
N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide
CID 170191129
7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166857094
3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
CID 142967885
N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide
CID 145487033
2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 130216543
2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one
CID 166988304
N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 112780266
2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 130217058
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998
N-[4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 18085161

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide (CID 166785933) is N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide is [H]/N=C(\c1ccc(NC(C)=O)cc1)c1c(N)ncnc1NC(C)c1nc2ccccc2c(=O)n1C(CC)CC.
What is the InChIKey of N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide?
The InChIKey is YVRTTWAZPHGFEV-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-5-20(6-2)36-27(35-22-10-8-7-9-21(22)28(36)38)16(3)33-26-23(25(30)31-15-32-26)24(29)18-11-13-19(14-12-18)34-17(4)37/h7-16,20,29H,5-6H2,1-4H3,(H,34,37)(H3,30,31,32,33)/b29-24+.
What are the key properties of N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide?
N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide has a molecular weight of 512.62 g/mol, XLogP of 4.68, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide is sourced from PubChem (CID 166785933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).