2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one

C16H28N4O2 — CID 135571633

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(CCO)CC2)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C16H28N4O2/c1-12(2)4-5-14-13(3)17-16(18-15(14)22)20-8-6-19(7-9-20)10-11-21/h12,21H,4-11H2,1-3H3,(H,17,18,22)
InChIKeyYFDRALQPVDKEEU-UHFFFAOYSA-N
MW308.43 g/mol
LogP0.78
Rot. Bonds6

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one

2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (PubChem CID 135571633) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
PubChem CID135571633
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(CCO)CC2)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C16H28N4O2/c1-12(2)4-5-14-13(3)17-16(18-15(14)22)20-8-6-19(7-9-20)10-11-21/h12,21H,4-11H2,1-3H3,(H,17,18,22)
InChIKeyYFDRALQPVDKEEU-UHFFFAOYSA-N
XLogP0.78
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (CID 135571633) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is Cc1nc(N2CCN(CCO)CC2)[nH]c(=O)c1CCC(C)C.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The InChIKey is YFDRALQPVDKEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12(2)4-5-14-13(3)17-16(18-15(14)22)20-8-6-19(7-9-20)10-11-21/h12,21H,4-11H2,1-3H3,(H,17,18,22).
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one has a molecular weight of 308.43 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135571633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).