2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

C24H24ClN7O — CID 154632928

IUPAC2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C24H24ClN7O/c1-32-22(33)13-21(19-8-9-26-14-29-19)31-24(32)28-11-10-27-23-16-4-2-3-5-18(16)30-20-12-15(25)6-7-17(20)23/h6-9,12-14H,2-5,10-11H2,1H3,(H,27,30)(H,28,31)
InChIKeyTXPSKLWBTUAZNW-UHFFFAOYSA-N
MW461.96 g/mol
LogP3.84
Rot. Bonds6

About 2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 154632928) has the molecular formula C24H24ClN7O and a molecular weight of 461.96 g/mol. Its IUPAC name is 2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID154632928
Molecular FormulaC24H24ClN7O
Molecular Weight461.96 g/mol
Exact Mass461.17
IUPAC Name2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C24H24ClN7O/c1-32-22(33)13-21(19-8-9-26-14-29-19)31-24(32)28-11-10-27-23-16-4-2-3-5-18(16)30-20-12-15(25)6-7-17(20)23/h6-9,12-14H,2-5,10-11H2,1H3,(H,27,30)(H,28,31)
InChIKeyTXPSKLWBTUAZNW-UHFFFAOYSA-N
XLogP3.84
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (CID 154632928) is 2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is Cn1c(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nc(-c2ccncn2)cc1=O.
What is the InChIKey of 2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is TXPSKLWBTUAZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O/c1-32-22(33)13-21(19-8-9-26-14-29-19)31-24(32)28-11-10-27-23-16-4-2-3-5-18(16)30-20-12-15(25)6-7-17(20)23/h6-9,12-14H,2-5,10-11H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 461.96 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 154632928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).