3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one

C28H32N6O — CID 154632939

IUPAC3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one
SMILESCn1c(NCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C28H32N6O/c1-34-26(35)19-25(20-13-17-29-18-14-20)33-28(34)31-16-8-2-7-15-30-27-21-9-3-5-11-23(21)32-24-12-6-4-10-22(24)27/h3,5,9,11,13-14,17-19H,2,4,6-8,10,12,15-16H2,1H3,(H,30,32)(H,31,33)
InChIKeyOSEIKBVJPXJTSB-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.96
Rot. Bonds9

About 3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one

3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one (PubChem CID 154632939) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one
PubChem CID154632939
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one
SMILESCn1c(NCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C28H32N6O/c1-34-26(35)19-25(20-13-17-29-18-14-20)33-28(34)31-16-8-2-7-15-30-27-21-9-3-5-11-23(21)32-24-12-6-4-10-22(24)27/h3,5,9,11,13-14,17-19H,2,4,6-8,10,12,15-16H2,1H3,(H,30,32)(H,31,33)
InChIKeyOSEIKBVJPXJTSB-UHFFFAOYSA-N
XLogP4.96
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one?
The IUPAC name of 3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one (CID 154632939) is 3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one is Cn1c(NCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one?
The InChIKey is OSEIKBVJPXJTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-34-26(35)19-25(20-13-17-29-18-14-20)33-28(34)31-16-8-2-7-15-30-27-21-9-3-5-11-23(21)32-24-12-6-4-10-22(24)27/h3,5,9,11,13-14,17-19H,2,4,6-8,10,12,15-16H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one?
3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one has a molecular weight of 468.61 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-pyridin-4-yl-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]pyrimidin-4-one is sourced from PubChem (CID 154632939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).