2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one

C21H20N6O2 — CID 136671310

IUPAC2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESCC(Nc1nc(C(C)n2ncc3ccccc3c2=O)cc(=O)[nH]1)c1cccnc1
InChIInChI=1S/C21H20N6O2/c1-13(15-7-5-9-22-11-15)24-21-25-18(10-19(28)26-21)14(2)27-20(29)17-8-4-3-6-16(17)12-23-27/h3-14H,1-2H3,(H2,24,25,26,28)
InChIKeyCWLBIJXLDWJTNB-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.66
Rot. Bonds5

About 2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one

2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (PubChem CID 136671310) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
PubChem CID136671310
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESCC(Nc1nc(C(C)n2ncc3ccccc3c2=O)cc(=O)[nH]1)c1cccnc1
InChIInChI=1S/C21H20N6O2/c1-13(15-7-5-9-22-11-15)24-21-25-18(10-19(28)26-21)14(2)27-20(29)17-8-4-3-6-16(17)12-23-27/h3-14H,1-2H3,(H2,24,25,26,28)
InChIKeyCWLBIJXLDWJTNB-UHFFFAOYSA-N
XLogP2.66
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671324
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-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136820128
4-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-[[(1S)-1-pyridin-3-ylethyl]amino]-1H-pyrimidin-6-one
CID 136891660
4-[(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-[[(1S)-1-pyridin-3-ylethyl]amino]-1H-pyrimidin-6-one
CID 136891659
6-fluoro-N-(1-pyridin-3-ylethyl)-1H-benzimidazol-2-amine
CID 103294715
N-(1-pyridin-3-ylethyl)phthalazin-1-amine
CID 43396321
2-[methoxy(phenyl)methyl]phthalazin-1-one
CID 172771685
6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 71794110
2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779692
3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135795449

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The IUPAC name of 2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (CID 136671310) is 2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is CC(Nc1nc(C(C)n2ncc3ccccc3c2=O)cc(=O)[nH]1)c1cccnc1.
What is the InChIKey of 2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The InChIKey is CWLBIJXLDWJTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-13(15-7-5-9-22-11-15)24-21-25-18(10-19(28)26-21)14(2)27-20(29)17-8-4-3-6-16(17)12-23-27/h3-14H,1-2H3,(H2,24,25,26,28).
What are the key properties of 2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one has a molecular weight of 388.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 136671310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).