N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine

C24H22BrClN6 — CID 127051906

IUPACN-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C24H22BrClN6/c1-16-14-23(30-24(28-16)29-19-5-2-17(25)3-6-19)32-12-10-31(11-13-32)22-8-9-27-21-15-18(26)4-7-20(21)22/h2-9,14-15H,10-13H2,1H3,(H,28,29,30)
InChIKeyYCQZEBKTDINTQC-UHFFFAOYSA-N
MW509.84 g/mol
LogP5.82
Rot. Bonds4

About N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine

N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine (PubChem CID 127051906) has the molecular formula C24H22BrClN6 and a molecular weight of 509.84 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine
PubChem CID127051906
Molecular FormulaC24H22BrClN6
Molecular Weight509.84 g/mol
Exact Mass508.08
IUPAC NameN-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C24H22BrClN6/c1-16-14-23(30-24(28-16)29-19-5-2-17(25)3-6-19)32-12-10-31(11-13-32)22-8-9-27-21-15-18(26)4-7-20(21)22/h2-9,14-15H,10-13H2,1H3,(H,28,29,30)
InChIKeyYCQZEBKTDINTQC-UHFFFAOYSA-N
XLogP5.82
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.84
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine (CID 127051906) is N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)nc(Nc2ccc(Br)cc2)n1.
What is the InChIKey of N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine?
The InChIKey is YCQZEBKTDINTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN6/c1-16-14-23(30-24(28-16)29-19-5-2-17(25)3-6-19)32-12-10-31(11-13-32)22-8-9-27-21-15-18(26)4-7-20(21)22/h2-9,14-15H,10-13H2,1H3,(H,28,29,30).
What are the key properties of N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine?
N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine has a molecular weight of 509.84 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 127051906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).