2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one

C23H22ClN5O2 — CID 95833326

IUPAC2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one
SMILESCc1nc(Cn2ncc3ccccc3c2=O)cc(N[C@@H](C)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H22ClN5O2/c1-15(14-31-20-9-7-18(24)8-10-20)26-22-11-19(27-16(2)28-22)13-29-23(30)21-6-4-3-5-17(21)12-25-29/h3-12,15H,13-14H2,1-2H3,(H,26,27,28)/t15-/m0/s1
InChIKeyDWSYDYZXQZDXPI-HNNXBMFYSA-N
MW435.92 g/mol
LogP4.08
Rot. Bonds7

About 2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one

2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one (PubChem CID 95833326) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one
PubChem CID95833326
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one
SMILESCc1nc(Cn2ncc3ccccc3c2=O)cc(N[C@@H](C)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H22ClN5O2/c1-15(14-31-20-9-7-18(24)8-10-20)26-22-11-19(27-16(2)28-22)13-29-23(30)21-6-4-3-5-17(21)12-25-29/h3-12,15H,13-14H2,1-2H3,(H,26,27,28)/t15-/m0/s1
InChIKeyDWSYDYZXQZDXPI-HNNXBMFYSA-N
XLogP4.08
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one (CID 95833326) is 2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one is Cc1nc(Cn2ncc3ccccc3c2=O)cc(N[C@@H](C)COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one?
The InChIKey is DWSYDYZXQZDXPI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-15(14-31-20-9-7-18(24)8-10-20)26-22-11-19(27-16(2)28-22)13-29-23(30)21-6-4-3-5-17(21)12-25-29/h3-12,15H,13-14H2,1-2H3,(H,26,27,28)/t15-/m0/s1.
What are the key properties of 2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one?
2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one has a molecular weight of 435.92 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(2S)-1-(4-chlorophenoxy)propan-2-yl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 95833326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).