2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one

C19H21N5O3 — CID 136820121

IUPAC2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESC[C@@H](c1cc(=O)[nH]c(NC2CCOCC2)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C19H21N5O3/c1-12(24-18(26)15-5-3-2-4-13(15)11-20-24)16-10-17(25)23-19(22-16)21-14-6-8-27-9-7-14/h2-5,10-12,14H,6-9H2,1H3,(H2,21,22,23,25)/t12-/m0/s1
InChIKeyOXCAFIOROAPKBJ-LBPRGKRZSA-N
MW367.41 g/mol
LogP1.68
Rot. Bonds4

About 2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one

2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (PubChem CID 136820121) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
PubChem CID136820121
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESC[C@@H](c1cc(=O)[nH]c(NC2CCOCC2)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C19H21N5O3/c1-12(24-18(26)15-5-3-2-4-13(15)11-20-24)16-10-17(25)23-19(22-16)21-14-6-8-27-9-7-14/h2-5,10-12,14H,6-9H2,1H3,(H2,21,22,23,25)/t12-/m0/s1
InChIKeyOXCAFIOROAPKBJ-LBPRGKRZSA-N
XLogP1.68
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one with MolForge

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Related Compounds

2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136820117
2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136820110
2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136820167
2-[1-[6-oxo-2-(pyridin-2-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671332
2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671324
2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671310
2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136820128
4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114433742
4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136891550
3-cyclopentyl-2-(1-oxophthalazin-2-yl)propanoic acid
CID 66891968
2-[2-(ethylamino)-2-(oxolan-3-yl)ethyl]phthalazin-1-one
CID 104747156
2-[1-oxo-1-(2-pyridin-2-ylmorpholin-4-yl)propan-2-yl]phthalazin-1-one
CID 163783515

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The IUPAC name of 2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (CID 136820121) is 2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is C[C@@H](c1cc(=O)[nH]c(NC2CCOCC2)n1)n1ncc2ccccc2c1=O.
What is the InChIKey of 2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The InChIKey is OXCAFIOROAPKBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12(24-18(26)15-5-3-2-4-13(15)11-20-24)16-10-17(25)23-19(22-16)21-14-6-8-27-9-7-14/h2-5,10-12,14H,6-9H2,1H3,(H2,21,22,23,25)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one has a molecular weight of 367.41 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 136820121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).