4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one

C21H31N7O — CID 135649753

IUPAC4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCCN1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCC(C)CC4)n3)c(C)n2)CC1
InChIInChI=1S/C21H31N7O/c1-4-26-9-11-28(12-10-26)20-22-14-17(16(3)23-20)18-13-19(29)25-21(24-18)27-7-5-15(2)6-8-27/h13-15H,4-12H2,1-3H3,(H,24,25,29)
InChIKeyDNRYCSDHSAFRFH-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.91
Rot. Bonds4

About 4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one

4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135649753) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID135649753
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCCN1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCC(C)CC4)n3)c(C)n2)CC1
InChIInChI=1S/C21H31N7O/c1-4-26-9-11-28(12-10-26)20-22-14-17(16(3)23-20)18-13-19(29)25-21(24-18)27-7-5-15(2)6-8-27/h13-15H,4-12H2,1-3H3,(H,24,25,29)
InChIKeyDNRYCSDHSAFRFH-UHFFFAOYSA-N
XLogP1.91
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one (CID 135649753) is 4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one is CCN1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCC(C)CC4)n3)c(C)n2)CC1.
What is the InChIKey of 4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is DNRYCSDHSAFRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-4-26-9-11-28(12-10-26)20-22-14-17(16(3)23-20)18-13-19(29)25-21(24-18)27-7-5-15(2)6-8-27/h13-15H,4-12H2,1-3H3,(H,24,25,29).
What are the key properties of 4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 397.53 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135649753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).