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

C27H30N6O — CID 154632902

IUPAC3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one
SMILESCn1c(NCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C27H30N6O/c1-33-25(34)18-24(19-12-16-28-17-13-19)32-27(33)30-15-7-6-14-29-26-20-8-2-4-10-22(20)31-23-11-5-3-9-21(23)26/h2,4,8,10,12-13,16-18H,3,5-7,9,11,14-15H2,1H3,(H,29,31)(H,30,32)
InChIKeyNWOAECXIDGTDTA-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.57
Rot. Bonds8

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

3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one (PubChem CID 154632902) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one
PubChem CID154632902
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one
SMILESCn1c(NCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C27H30N6O/c1-33-25(34)18-24(19-12-16-28-17-13-19)32-27(33)30-15-7-6-14-29-26-20-8-2-4-10-22(20)31-23-11-5-3-9-21(23)26/h2,4,8,10,12-13,16-18H,3,5-7,9,11,14-15H2,1H3,(H,29,31)(H,30,32)
InChIKeyNWOAECXIDGTDTA-UHFFFAOYSA-N
XLogP4.57
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.57
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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one?
The IUPAC name of 3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one (CID 154632902) is 3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one is Cn1c(NCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one?
The InChIKey is NWOAECXIDGTDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-33-25(34)18-24(19-12-16-28-17-13-19)32-27(33)30-15-7-6-14-29-26-20-8-2-4-10-22(20)31-23-11-5-3-9-21(23)26/h2,4,8,10,12-13,16-18H,3,5-7,9,11,14-15H2,1H3,(H,29,31)(H,30,32).
What are the key properties of 3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one?
3-methyl-6-pyridin-4-yl-2-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one has a molecular weight of 454.58 g/mol, XLogP of 4.57, 8 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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]pyrimidin-4-one is sourced from PubChem (CID 154632902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).