4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride

C21H30Cl2N6O2 — CID 172911350

IUPAC4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride
SMILESCc1ccn(CC2CCCNC2)c(=O)c1C(=O)N1CCN(c2ncccn2)CC1.Cl.Cl
InChIInChI=1S/C21H28N6O2.2ClH/c1-16-5-9-27(15-17-4-2-6-22-14-17)20(29)18(16)19(28)25-10-12-26(13-11-25)21-23-7-3-8-24-21;;/h3,5,7-9,17,22H,2,4,6,10-15H2,1H3;2*1H
InChIKeyHWHPIJISZIITOW-UHFFFAOYSA-N
MW469.42 g/mol
LogP1.75
Rot. Bonds4

About 4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride

4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride (PubChem CID 172911350) has the molecular formula C21H30Cl2N6O2 and a molecular weight of 469.42 g/mol. Its IUPAC name is 4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride
PubChem CID172911350
Molecular FormulaC21H30Cl2N6O2
Molecular Weight469.42 g/mol
Exact Mass468.18
IUPAC Name4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride
SMILESCc1ccn(CC2CCCNC2)c(=O)c1C(=O)N1CCN(c2ncccn2)CC1.Cl.Cl
InChIInChI=1S/C21H28N6O2.2ClH/c1-16-5-9-27(15-17-4-2-6-22-14-17)20(29)18(16)19(28)25-10-12-26(13-11-25)21-23-7-3-8-24-21;;/h3,5,7-9,17,22H,2,4,6,10-15H2,1H3;2*1H
InChIKeyHWHPIJISZIITOW-UHFFFAOYSA-N
XLogP1.75
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride?
The IUPAC name of 4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride (CID 172911350) is 4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride.
What is the SMILES notation for 4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride?
The canonical SMILES for 4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride is Cc1ccn(CC2CCCNC2)c(=O)c1C(=O)N1CCN(c2ncccn2)CC1.Cl.Cl.
What is the InChIKey of 4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride?
The InChIKey is HWHPIJISZIITOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.2ClH/c1-16-5-9-27(15-17-4-2-6-22-14-17)20(29)18(16)19(28)25-10-12-26(13-11-25)21-23-7-3-8-24-21;;/h3,5,7-9,17,22H,2,4,6,10-15H2,1H3;2*1H.
What are the key properties of 4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride?
4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride has a molecular weight of 469.42 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride is sourced from PubChem (CID 172911350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).