1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one

C75H69BrCl4N12O2 — CID 159137616

IUPAC1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one
SMILESClc1ccc(-c2ccccc2CBr)cc1.Clc1ccc(-c2ccccc2CN2CCN(c3ccc4c(Cl)ncnc4c3)CC2)cc1.O=c1[nH]cnc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc12.O=c1[nH]cnc2cc(N3CCNCC3)ccc12
InChIInChI=1S/C25H22Cl2N4.C25H23ClN4O.C13H10BrCl.C12H14N4O/c26-20-7-5-18(6-8-20)22-4-2-1-3-19(22)16-30-11-13-31(14-12-30)21-9-10-23-24(15-21)28-17-29-25(23)27;26-20-7-5-18(6-8-20)22-4-2-1-3-19(22)16-29-11-13-30(14-12-29)21-9-10-23-24(15-21)27-17-28-25(23)31;14-9-11-3-1-2-4-13(11)10-5-7-12(15)8-6-10;17-12-10-2-1-9(7-11(10)14-8-15-12)16-5-3-13-4-6-16/h1-10,15,17H,11-14,16H2;1-10,15,17H,11-14,16H2,(H,27,28,31);1-8H,9H2;1-2,7-8,13H,3-6H2,(H,14,15,17)
InChIKeyKHRSOGZBGMUJTB-UHFFFAOYSA-N
MW1392.17 g/mol
LogP15.73
Rot. Bonds11

About 1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one

1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one (PubChem CID 159137616) has the molecular formula C75H69BrCl4N12O2 and a molecular weight of 1392.17 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one
PubChem CID159137616
Molecular FormulaC75H69BrCl4N12O2
Molecular Weight1392.17 g/mol
Exact Mass1388.36
IUPAC Name1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one
SMILESClc1ccc(-c2ccccc2CBr)cc1.Clc1ccc(-c2ccccc2CN2CCN(c3ccc4c(Cl)ncnc4c3)CC2)cc1.O=c1[nH]cnc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc12.O=c1[nH]cnc2cc(N3CCNCC3)ccc12
InChIInChI=1S/C25H22Cl2N4.C25H23ClN4O.C13H10BrCl.C12H14N4O/c26-20-7-5-18(6-8-20)22-4-2-1-3-19(22)16-30-11-13-31(14-12-30)21-9-10-23-24(15-21)28-17-29-25(23)27;26-20-7-5-18(6-8-20)22-4-2-1-3-19(22)16-29-11-13-30(14-12-29)21-9-10-23-24(15-21)27-17-28-25(23)31;14-9-11-3-1-2-4-13(11)10-5-7-12(15)8-6-10;17-12-10-2-1-9(7-11(10)14-8-15-12)16-5-3-13-4-6-16/h1-10,15,17H,11-14,16H2;1-10,15,17H,11-14,16H2,(H,27,28,31);1-8H,9H2;1-2,7-8,13H,3-6H2,(H,14,15,17)
InChIKeyKHRSOGZBGMUJTB-UHFFFAOYSA-N
XLogP15.73
TPSA145.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.17
LogP ≤ 515.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one?
The IUPAC name of 1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one (CID 159137616) is 1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one.
What is the SMILES notation for 1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one?
The canonical SMILES for 1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one is Clc1ccc(-c2ccccc2CBr)cc1.Clc1ccc(-c2ccccc2CN2CCN(c3ccc4c(Cl)ncnc4c3)CC2)cc1.O=c1[nH]cnc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc12.O=c1[nH]cnc2cc(N3CCNCC3)ccc12.
What is the InChIKey of 1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one?
The InChIKey is KHRSOGZBGMUJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4.C25H23ClN4O.C13H10BrCl.C12H14N4O/c26-20-7-5-18(6-8-20)22-4-2-1-3-19(22)16-30-11-13-31(14-12-30)21-9-10-23-24(15-21)28-17-29-25(23)27;26-20-7-5-18(6-8-20)22-4-2-1-3-19(22)16-29-11-13-30(14-12-29)21-9-10-23-24(15-21)27-17-28-25(23)31;14-9-11-3-1-2-4-13(11)10-5-7-12(15)8-6-10;17-12-10-2-1-9(7-11(10)14-8-15-12)16-5-3-13-4-6-16/h1-10,15,17H,11-14,16H2;1-10,15,17H,11-14,16H2,(H,27,28,31);1-8H,9H2;1-2,7-8,13H,3-6H2,(H,14,15,17).
What are the key properties of 1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one?
1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one has a molecular weight of 1392.17 g/mol, XLogP of 15.73, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one is sourced from PubChem (CID 159137616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).