2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride

C19H25Cl2N7O2 — CID 68805085

IUPAC2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride
SMILESCOCCN1CCN(c2cc(-n3[nH]cc(-c4cccnc4)c3=O)ncn2)CC1.Cl.Cl
InChIInChI=1S/C19H23N7O2.2ClH/c1-28-10-9-24-5-7-25(8-6-24)17-11-18(22-14-21-17)26-19(27)16(13-23-26)15-3-2-4-20-12-15;;/h2-4,11-14,23H,5-10H2,1H3;2*1H
InChIKeyREBHOTKATUJCSF-UHFFFAOYSA-N
MW454.36 g/mol
LogP1.63
Rot. Bonds6

About 2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride

2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride (PubChem CID 68805085) has the molecular formula C19H25Cl2N7O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is 2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride.

Molecular Properties

Compound Name2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride
PubChem CID68805085
Molecular FormulaC19H25Cl2N7O2
Molecular Weight454.36 g/mol
Exact Mass453.14
IUPAC Name2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride
SMILESCOCCN1CCN(c2cc(-n3[nH]cc(-c4cccnc4)c3=O)ncn2)CC1.Cl.Cl
InChIInChI=1S/C19H23N7O2.2ClH/c1-28-10-9-24-5-7-25(8-6-24)17-11-18(22-14-21-17)26-19(27)16(13-23-26)15-3-2-4-20-12-15;;/h2-4,11-14,23H,5-10H2,1H3;2*1H
InChIKeyREBHOTKATUJCSF-UHFFFAOYSA-N
XLogP1.63
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride?
The IUPAC name of 2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride (CID 68805085) is 2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride.
What is the SMILES notation for 2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride?
The canonical SMILES for 2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride is COCCN1CCN(c2cc(-n3[nH]cc(-c4cccnc4)c3=O)ncn2)CC1.Cl.Cl.
What is the InChIKey of 2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride?
The InChIKey is REBHOTKATUJCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2.2ClH/c1-28-10-9-24-5-7-25(8-6-24)17-11-18(22-14-21-17)26-19(27)16(13-23-26)15-3-2-4-20-12-15;;/h2-4,11-14,23H,5-10H2,1H3;2*1H.
What are the key properties of 2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride?
2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride has a molecular weight of 454.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one;dihydrochloride is sourced from PubChem (CID 68805085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).