8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane

C47H57Br2ClN10O4 — CID 158020082

IUPAC8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane
SMILESCCCC(C)C.CCN(c1nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c(=O)[nH]1)C(C)C.CCN(c1nc2c(Br)cccc2c(=O)[nH]1)C(C)C.O=c1[nH]c(Cl)nc2c(Br)cccc12
InChIInChI=1S/C20H23N5O2.C13H16BrN3O.C8H4BrClN2O.C6H14/c1-5-25(10(2)3)20-23-17-12(7-6-8-13(17)18(26)24-20)15-9-14-16(22-15)11(4)21-19(14)27;1-4-17(8(2)3)13-15-11-9(12(18)16-13)6-5-7-10(11)14;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13;1-4-5-6(2)3/h6-11,22H,5H2,1-4H3,(H,21,27)(H,23,24,26);5-8H,4H2,1-3H3,(H,15,16,18);1-3H,(H,11,12,13);6H,4-5H2,1-3H3/t11-;;;/m1.../s1
InChIKeyFFYLXVDEDOOCFW-HCEFKKQBSA-N
MW1021.30 g/mol
LogP10.66
Rot. Bonds9

About 8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane

8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane (PubChem CID 158020082) has the molecular formula C47H57Br2ClN10O4 and a molecular weight of 1021.30 g/mol. Its IUPAC name is 8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane.

Molecular Properties

Compound Name8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane
PubChem CID158020082
Molecular FormulaC47H57Br2ClN10O4
Molecular Weight1021.30 g/mol
Exact Mass1018.26
IUPAC Name8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane
SMILESCCCC(C)C.CCN(c1nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c(=O)[nH]1)C(C)C.CCN(c1nc2c(Br)cccc2c(=O)[nH]1)C(C)C.O=c1[nH]c(Cl)nc2c(Br)cccc12
InChIInChI=1S/C20H23N5O2.C13H16BrN3O.C8H4BrClN2O.C6H14/c1-5-25(10(2)3)20-23-17-12(7-6-8-13(17)18(26)24-20)15-9-14-16(22-15)11(4)21-19(14)27;1-4-17(8(2)3)13-15-11-9(12(18)16-13)6-5-7-10(11)14;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13;1-4-5-6(2)3/h6-11,22H,5H2,1-4H3,(H,21,27)(H,23,24,26);5-8H,4H2,1-3H3,(H,15,16,18);1-3H,(H,11,12,13);6H,4-5H2,1-3H3/t11-;;;/m1.../s1
InChIKeyFFYLXVDEDOOCFW-HCEFKKQBSA-N
XLogP10.66
TPSA188.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.30
LogP ≤ 510.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane?
The IUPAC name of 8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane (CID 158020082) is 8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane.
What is the SMILES notation for 8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane?
The canonical SMILES for 8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane is CCCC(C)C.CCN(c1nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c(=O)[nH]1)C(C)C.CCN(c1nc2c(Br)cccc2c(=O)[nH]1)C(C)C.O=c1[nH]c(Cl)nc2c(Br)cccc12.
What is the InChIKey of 8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane?
The InChIKey is FFYLXVDEDOOCFW-HCEFKKQBSA-N. The full InChI is InChI=1S/C20H23N5O2.C13H16BrN3O.C8H4BrClN2O.C6H14/c1-5-25(10(2)3)20-23-17-12(7-6-8-13(17)18(26)24-20)15-9-14-16(22-15)11(4)21-19(14)27;1-4-17(8(2)3)13-15-11-9(12(18)16-13)6-5-7-10(11)14;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13;1-4-5-6(2)3/h6-11,22H,5H2,1-4H3,(H,21,27)(H,23,24,26);5-8H,4H2,1-3H3,(H,15,16,18);1-3H,(H,11,12,13);6H,4-5H2,1-3H3/t11-;;;/m1.../s1.
What are the key properties of 8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane?
8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane has a molecular weight of 1021.30 g/mol, XLogP of 10.66, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-chloro-3H-quinazolin-4-one;8-bromo-2-[ethyl(propan-2-yl)amino]-3H-quinazolin-4-one;2-[ethyl(propan-2-yl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;2-methylpentane is sourced from PubChem (CID 158020082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).