7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C24H32N4O+2 — CID 9300376

IUPAC7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C[NH+]3CC[NH+](Cc4ccc(C(C)C)cc4)CC3)cc(=O)n2c1
InChIInChI=1S/C24H30N4O/c1-18(2)21-7-5-20(6-8-21)16-26-10-12-27(13-11-26)17-22-14-24(29)28-15-19(3)4-9-23(28)25-22/h4-9,14-15,18H,10-13,16-17H2,1-3H3/p+2
InChIKeyNJRMOZPTHJCKLE-UHFFFAOYSA-P
MW392.55 g/mol
LogP0.61
Rot. Bonds5

About 7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 9300376) has the molecular formula C24H32N4O+2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID9300376
Molecular FormulaC24H32N4O+2
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C[NH+]3CC[NH+](Cc4ccc(C(C)C)cc4)CC3)cc(=O)n2c1
InChIInChI=1S/C24H30N4O/c1-18(2)21-7-5-20(6-8-21)16-26-10-12-27(13-11-26)17-22-14-24(29)28-15-19(3)4-9-23(28)25-22/h4-9,14-15,18H,10-13,16-17H2,1-3H3/p+2
InChIKeyNJRMOZPTHJCKLE-UHFFFAOYSA-P
XLogP0.61
TPSA43.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8992222
7-methyl-2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 7998887
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166333304
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166333303
2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 11931326
methyl 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]-5-propan-2-ylbenzoate
CID 71881761
7-bromo-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9028174
2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43298988
2-[[[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8834249
2-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8834240
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43249315
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-2-hydroxyacetate
CID 166213407

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 9300376) is 7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(C[NH+]3CC[NH+](Cc4ccc(C(C)C)cc4)CC3)cc(=O)n2c1.
What is the InChIKey of 7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NJRMOZPTHJCKLE-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H30N4O/c1-18(2)21-7-5-20(6-8-21)16-26-10-12-27(13-11-26)17-22-14-24(29)28-15-19(3)4-9-23(28)25-22/h4-9,14-15,18H,10-13,16-17H2,1-3H3/p+2.
What are the key properties of 7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 392.55 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 9300376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).