7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline

C20H21Cl2N5 — CID 170974278

IUPAC7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline
SMILESCc1cc(N2CCN(c3c(C)c(C)nc4cc(Cl)ccc34)CC2)nc(Cl)n1
InChIInChI=1S/C20H21Cl2N5/c1-12-10-18(25-20(22)23-12)26-6-8-27(9-7-26)19-13(2)14(3)24-17-11-15(21)4-5-16(17)19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyQCEJWDPDAAXGGQ-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.58
Rot. Bonds2

About 7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline

7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline (PubChem CID 170974278) has the molecular formula C20H21Cl2N5 and a molecular weight of 402.33 g/mol. Its IUPAC name is 7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline.

Molecular Properties

Compound Name7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline
PubChem CID170974278
Molecular FormulaC20H21Cl2N5
Molecular Weight402.33 g/mol
Exact Mass401.12
IUPAC Name7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline
SMILESCc1cc(N2CCN(c3c(C)c(C)nc4cc(Cl)ccc34)CC2)nc(Cl)n1
InChIInChI=1S/C20H21Cl2N5/c1-12-10-18(25-20(22)23-12)26-6-8-27(9-7-26)19-13(2)14(3)24-17-11-15(21)4-5-16(17)19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyQCEJWDPDAAXGGQ-UHFFFAOYSA-N
XLogP4.58
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline?
The IUPAC name of 7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline (CID 170974278) is 7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline.
What is the SMILES notation for 7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline?
The canonical SMILES for 7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline is Cc1cc(N2CCN(c3c(C)c(C)nc4cc(Cl)ccc34)CC2)nc(Cl)n1.
What is the InChIKey of 7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline?
The InChIKey is QCEJWDPDAAXGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5/c1-12-10-18(25-20(22)23-12)26-6-8-27(9-7-26)19-13(2)14(3)24-17-11-15(21)4-5-16(17)19/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline?
7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline has a molecular weight of 402.33 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-(2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-2,3-dimethylquinoline is sourced from PubChem (CID 170974278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).