2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one

C19H27N4O2+ — CID 135571636

IUPAC2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2c(C)nc(N3CC[NH+](CCO)CC3)[nH]c2=O)cc1
InChIInChI=1S/C19H26N4O2/c1-14-3-5-16(6-4-14)13-17-15(2)20-19(21-18(17)25)23-9-7-22(8-10-23)11-12-24/h3-6,24H,7-13H2,1-2H3,(H,20,21,25)/p+1
InChIKeyXXIQDDRPJIUOQG-UHFFFAOYSA-O
MW343.45 g/mol
LogP-0.33
Rot. Bonds5

About 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one

2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135571636) has the molecular formula C19H27N4O2+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135571636
Molecular FormulaC19H27N4O2+
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2c(C)nc(N3CC[NH+](CCO)CC3)[nH]c2=O)cc1
InChIInChI=1S/C19H26N4O2/c1-14-3-5-16(6-4-14)13-17-15(2)20-19(21-18(17)25)23-9-7-22(8-10-23)11-12-24/h3-6,24H,7-13H2,1-2H3,(H,20,21,25)/p+1
InChIKeyXXIQDDRPJIUOQG-UHFFFAOYSA-O
XLogP-0.33
TPSA73.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one (CID 135571636) is 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Cc2c(C)nc(N3CC[NH+](CCO)CC3)[nH]c2=O)cc1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is XXIQDDRPJIUOQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N4O2/c1-14-3-5-16(6-4-14)13-17-15(2)20-19(21-18(17)25)23-9-7-22(8-10-23)11-12-24/h3-6,24H,7-13H2,1-2H3,(H,20,21,25)/p+1.
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 343.45 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135571636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).