N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide

C24H27BrClN5O2 — CID 42714872

IUPACN-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCCn1c(C(C)N2CCN(C(=O)Nc3cccc(Br)c3)C(C)C2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C24H27BrClN5O2/c1-4-30-22(28-21-9-8-18(26)13-20(21)23(30)32)16(3)29-10-11-31(15(2)14-29)24(33)27-19-7-5-6-17(25)12-19/h5-9,12-13,15-16H,4,10-11,14H2,1-3H3,(H,27,33)
InChIKeyBGEUGZSDJDSGAE-UHFFFAOYSA-N
MW532.87 g/mol
LogP5.13
Rot. Bonds4

About N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide

N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide (PubChem CID 42714872) has the molecular formula C24H27BrClN5O2 and a molecular weight of 532.87 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
PubChem CID42714872
Molecular FormulaC24H27BrClN5O2
Molecular Weight532.87 g/mol
Exact Mass531.10
IUPAC NameN-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCCn1c(C(C)N2CCN(C(=O)Nc3cccc(Br)c3)C(C)C2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C24H27BrClN5O2/c1-4-30-22(28-21-9-8-18(26)13-20(21)23(30)32)16(3)29-10-11-31(15(2)14-29)24(33)27-19-7-5-6-17(25)12-19/h5-9,12-13,15-16H,4,10-11,14H2,1-3H3,(H,27,33)
InChIKeyBGEUGZSDJDSGAE-UHFFFAOYSA-N
XLogP5.13
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.87
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714871
N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714867
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 42714450
6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 42714861
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5136438
4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 42714240
4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42714702
N-(2,4-dichlorophenyl)-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714708
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 59993137
methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate
CID 42725675
N-(3-methoxyphenyl)-2-methyl-4-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714681
3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea
CID 42713826

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide (CID 42714872) is N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide is CCn1c(C(C)N2CCN(C(=O)Nc3cccc(Br)c3)C(C)C2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is BGEUGZSDJDSGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClN5O2/c1-4-30-22(28-21-9-8-18(26)13-20(21)23(30)32)16(3)29-10-11-31(15(2)14-29)24(33)27-19-7-5-6-17(25)12-19/h5-9,12-13,15-16H,4,10-11,14H2,1-3H3,(H,27,33).
What are the key properties of N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide?
N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 532.87 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42714872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).