4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one

C21H21N5O2 — CID 137084140

IUPAC4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1ccc(-c2cccc(C(=O)N3CCC[C@H](c4cc(=O)[nH]cn4)C3)c2)nn1
InChIInChI=1S/C21H21N5O2/c1-14-7-8-18(25-24-14)15-4-2-5-16(10-15)21(28)26-9-3-6-17(12-26)19-11-20(27)23-13-22-19/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3,(H,22,23,27)/t17-/m0/s1
InChIKeyIQCLVGZKSKLDDY-KRWDZBQOSA-N
MW375.43 g/mol
LogP2.56
Rot. Bonds3

About 4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one

4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 137084140) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID137084140
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1ccc(-c2cccc(C(=O)N3CCC[C@H](c4cc(=O)[nH]cn4)C3)c2)nn1
InChIInChI=1S/C21H21N5O2/c1-14-7-8-18(25-24-14)15-4-2-5-16(10-15)21(28)26-9-3-6-17(12-26)19-11-20(27)23-13-22-19/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3,(H,22,23,27)/t17-/m0/s1
InChIKeyIQCLVGZKSKLDDY-KRWDZBQOSA-N
XLogP2.56
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one (CID 137084140) is 4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one is Cc1ccc(-c2cccc(C(=O)N3CCC[C@H](c4cc(=O)[nH]cn4)C3)c2)nn1.
What is the InChIKey of 4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is IQCLVGZKSKLDDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-7-8-18(25-24-14)15-4-2-5-16(10-15)21(28)26-9-3-6-17(12-26)19-11-20(27)23-13-22-19/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3,(H,22,23,27)/t17-/m0/s1.
What are the key properties of 4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one?
4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 375.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[3-(6-methylpyridazin-3-yl)benzoyl]piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137084140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).