2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate

C49H46Cl4N8O6 — CID 159819915

IUPAC2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate
SMILESCCN(CC)CCCC(C)Nc1nc(-c2ccc(C(=O)OC)cc2)nc2c(Cl)cccc12.COC(=O)c1ccc(-c2nc3c(Cl)cccc3c(=O)[nH]2)cc1.O=c1[nH]c(Cl)nc2c(Cl)cccc12
InChIInChI=1S/C25H31ClN4O2.C16H11ClN2O3.C8H4Cl2N2O/c1-5-30(6-2)16-8-9-17(3)27-24-20-10-7-11-21(26)22(20)28-23(29-24)18-12-14-19(15-13-18)25(31)32-4;1-22-16(21)10-7-5-9(6-8-10)14-18-13-11(15(20)19-14)3-2-4-12(13)17;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13/h7,10-15,17H,5-6,8-9,16H2,1-4H3,(H,27,28,29);2-8H,1H3,(H,18,19,20);1-3H,(H,11,12,13)
InChIKeyNMCFOWDIQPLHLM-UHFFFAOYSA-N
MW984.77 g/mol
LogP10.92
Rot. Bonds12

About 2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate

2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate (PubChem CID 159819915) has the molecular formula C49H46Cl4N8O6 and a molecular weight of 984.77 g/mol. Its IUPAC name is 2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate.

Molecular Properties

Compound Name2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate
PubChem CID159819915
Molecular FormulaC49H46Cl4N8O6
Molecular Weight984.77 g/mol
Exact Mass982.23
IUPAC Name2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate
SMILESCCN(CC)CCCC(C)Nc1nc(-c2ccc(C(=O)OC)cc2)nc2c(Cl)cccc12.COC(=O)c1ccc(-c2nc3c(Cl)cccc3c(=O)[nH]2)cc1.O=c1[nH]c(Cl)nc2c(Cl)cccc12
InChIInChI=1S/C25H31ClN4O2.C16H11ClN2O3.C8H4Cl2N2O/c1-5-30(6-2)16-8-9-17(3)27-24-20-10-7-11-21(26)22(20)28-23(29-24)18-12-14-19(15-13-18)25(31)32-4;1-22-16(21)10-7-5-9(6-8-10)14-18-13-11(15(20)19-14)3-2-4-12(13)17;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13/h7,10-15,17H,5-6,8-9,16H2,1-4H3,(H,27,28,29);2-8H,1H3,(H,18,19,20);1-3H,(H,11,12,13)
InChIKeyNMCFOWDIQPLHLM-UHFFFAOYSA-N
XLogP10.92
TPSA185.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.77
LogP ≤ 510.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate?
The IUPAC name of 2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate (CID 159819915) is 2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate.
What is the SMILES notation for 2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate?
The canonical SMILES for 2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate is CCN(CC)CCCC(C)Nc1nc(-c2ccc(C(=O)OC)cc2)nc2c(Cl)cccc12.COC(=O)c1ccc(-c2nc3c(Cl)cccc3c(=O)[nH]2)cc1.O=c1[nH]c(Cl)nc2c(Cl)cccc12.
What is the InChIKey of 2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate?
The InChIKey is NMCFOWDIQPLHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2.C16H11ClN2O3.C8H4Cl2N2O/c1-5-30(6-2)16-8-9-17(3)27-24-20-10-7-11-21(26)22(20)28-23(29-24)18-12-14-19(15-13-18)25(31)32-4;1-22-16(21)10-7-5-9(6-8-10)14-18-13-11(15(20)19-14)3-2-4-12(13)17;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13/h7,10-15,17H,5-6,8-9,16H2,1-4H3,(H,27,28,29);2-8H,1H3,(H,18,19,20);1-3H,(H,11,12,13).
What are the key properties of 2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate?
2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate has a molecular weight of 984.77 g/mol, XLogP of 10.92, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dichloro-3H-quinazolin-4-one;methyl 4-[8-chloro-4-[5-(diethylamino)pentan-2-ylamino]quinazolin-2-yl]benzoate;methyl 4-(8-chloro-4-oxo-3H-quinazolin-2-yl)benzoate is sourced from PubChem (CID 159819915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).