4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one

C19H23N5O — CID 118928730

IUPAC4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one
SMILESC[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccccn1)N(C)C
InChIInChI=1S/C19H23N5O/c1-13(17(23(2)3)16-11-7-8-12-20-16)21-18-14-9-5-6-10-15(14)19(25)24(4)22-18/h5-13,17H,1-4H3,(H,21,22)/t13-,17+/m0/s1
InChIKeyNEJIWZKAOMGROK-SUMWQHHRSA-N
MW337.43 g/mol
LogP2.43
Rot. Bonds5

About 4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one

4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one (PubChem CID 118928730) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one
PubChem CID118928730
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one
SMILESC[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccccn1)N(C)C
InChIInChI=1S/C19H23N5O/c1-13(17(23(2)3)16-11-7-8-12-20-16)21-18-14-9-5-6-10-15(14)19(25)24(4)22-18/h5-13,17H,1-4H3,(H,21,22)/t13-,17+/m0/s1
InChIKeyNEJIWZKAOMGROK-SUMWQHHRSA-N
XLogP2.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one?
The IUPAC name of 4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one (CID 118928730) is 4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one is C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccccn1)N(C)C.
What is the InChIKey of 4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one?
The InChIKey is NEJIWZKAOMGROK-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H23N5O/c1-13(17(23(2)3)16-11-7-8-12-20-16)21-18-14-9-5-6-10-15(14)19(25)24(4)22-18/h5-13,17H,1-4H3,(H,21,22)/t13-,17+/m0/s1.
What are the key properties of 4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one?
4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one has a molecular weight of 337.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one is sourced from PubChem (CID 118928730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).