2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one

C20H24N6O — CID 92612468

IUPAC2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one
SMILESCc1nc(Cn2ncc3ccccc3c2=O)cc(N[C@@H]2CCCN(C)C2)n1
InChIInChI=1S/C20H24N6O/c1-14-22-17(10-19(23-14)24-16-7-5-9-25(2)12-16)13-26-20(27)18-8-4-3-6-15(18)11-21-26/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3,(H,22,23,24)/t16-/m1/s1
InChIKeyXBFMVKLFDHRNGU-MRXNPFEDSA-N
MW364.45 g/mol
LogP2.05
Rot. Bonds4

About 2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one

2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one (PubChem CID 92612468) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one
PubChem CID92612468
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one
SMILESCc1nc(Cn2ncc3ccccc3c2=O)cc(N[C@@H]2CCCN(C)C2)n1
InChIInChI=1S/C20H24N6O/c1-14-22-17(10-19(23-14)24-16-7-5-9-25(2)12-16)13-26-20(27)18-8-4-3-6-15(18)11-21-26/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3,(H,22,23,24)/t16-/m1/s1
InChIKeyXBFMVKLFDHRNGU-MRXNPFEDSA-N
XLogP2.05
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one (CID 92612468) is 2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one is Cc1nc(Cn2ncc3ccccc3c2=O)cc(N[C@@H]2CCCN(C)C2)n1.
What is the InChIKey of 2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one?
The InChIKey is XBFMVKLFDHRNGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N6O/c1-14-22-17(10-19(23-14)24-16-7-5-9-25(2)12-16)13-26-20(27)18-8-4-3-6-15(18)11-21-26/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3,(H,22,23,24)/t16-/m1/s1.
What are the key properties of 2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one?
2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one has a molecular weight of 364.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyrimidin-4-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 92612468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).