2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one

C20H23N5O3 — CID 136820110

IUPAC2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESC[C@H](c1cc(=O)[nH]c(NC[C@H]2CCCOC2)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C20H23N5O3/c1-13(25-19(27)16-7-3-2-6-15(16)11-22-25)17-9-18(26)24-20(23-17)21-10-14-5-4-8-28-12-14/h2-3,6-7,9,11,13-14H,4-5,8,10,12H2,1H3,(H2,21,23,24,26)/t13-,14-/m1/s1
InChIKeyLJCYKUZPRVBGSV-ZIAGYGMSSA-N
MW381.44 g/mol
LogP1.93
Rot. Bonds5

About 2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one

2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (PubChem CID 136820110) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
PubChem CID136820110
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESC[C@H](c1cc(=O)[nH]c(NC[C@H]2CCCOC2)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C20H23N5O3/c1-13(25-19(27)16-7-3-2-6-15(16)11-22-25)17-9-18(26)24-20(23-17)21-10-14-5-4-8-28-12-14/h2-3,6-7,9,11,13-14H,4-5,8,10,12H2,1H3,(H2,21,23,24,26)/t13-,14-/m1/s1
InChIKeyLJCYKUZPRVBGSV-ZIAGYGMSSA-N
XLogP1.93
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one with MolForge

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Related Compounds

2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136820121
2-[1-[6-oxo-2-(pyridin-2-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671332
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-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671324
2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136820167
2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136820128
2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671310
4-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136891550
2-[[(2S)-oxolan-2-yl]methylamino]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136776171
N-[[(3S)-oxan-3-yl]methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 95718973
N-(oxan-3-ylmethyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 56905068
3-cyclopentyl-2-(1-oxophthalazin-2-yl)propanoic acid
CID 66891968

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The IUPAC name of 2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (CID 136820110) is 2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is C[C@H](c1cc(=O)[nH]c(NC[C@H]2CCCOC2)n1)n1ncc2ccccc2c1=O.
What is the InChIKey of 2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The InChIKey is LJCYKUZPRVBGSV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13(25-19(27)16-7-3-2-6-15(16)11-22-25)17-9-18(26)24-20(23-17)21-10-14-5-4-8-28-12-14/h2-3,6-7,9,11,13-14H,4-5,8,10,12H2,1H3,(H2,21,23,24,26)/t13-,14-/m1/s1.
What are the key properties of 2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one has a molecular weight of 381.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[2-[[(3R)-oxan-3-yl]methylamino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 136820110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).