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

C20H18N6O2 — CID 136671324

IUPAC2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESCC(c1cc(=O)[nH]c(NCc2cccnc2)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C20H18N6O2/c1-13(26-19(28)16-7-3-2-6-15(16)12-23-26)17-9-18(27)25-20(24-17)22-11-14-5-4-8-21-10-14/h2-10,12-13H,11H2,1H3,(H2,22,24,25,27)
InChIKeySELXXVMDSXHORL-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.10
Rot. Bonds5

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

2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (PubChem CID 136671324) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
PubChem CID136671324
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESCC(c1cc(=O)[nH]c(NCc2cccnc2)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C20H18N6O2/c1-13(26-19(28)16-7-3-2-6-15(16)12-23-26)17-9-18(27)25-20(24-17)22-11-14-5-4-8-21-10-14/h2-10,12-13H,11H2,1H3,(H2,22,24,25,27)
InChIKeySELXXVMDSXHORL-UHFFFAOYSA-N
XLogP2.10
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[6-oxo-2-(pyridin-2-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671332
2-[(1S)-1-[2-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136820121
2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136820128
1-methyl-5-(pyridin-3-ylmethylamino)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606829
2-[(4-methylphenyl)methylamino]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779642
2-ethyl-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 171701221
4-[(1S)-1-(benzimidazol-1-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 136891586
6-amino-1-(2-methylpropyl)-5-(pyridin-3-ylmethylamino)pyrimidine-2,4-dione
CID 60648991
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 40921687
5,6-dimethoxy-N-(pyridin-3-ylmethyl)-1H-benzimidazol-2-amine
CID 82563006
6-methyl-1-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 35805236
2-methyl-4-(2-pyridin-3-ylethylamino)-1H-pyrimidin-6-one
CID 137015427

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The IUPAC name of 2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (CID 136671324) is 2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is CC(c1cc(=O)[nH]c(NCc2cccnc2)n1)n1ncc2ccccc2c1=O.
What is the InChIKey of 2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The InChIKey is SELXXVMDSXHORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-13(26-19(28)16-7-3-2-6-15(16)12-23-26)17-9-18(27)25-20(24-17)22-11-14-5-4-8-21-10-14/h2-10,12-13H,11H2,1H3,(H2,22,24,25,27).
What are the key properties of 2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
2-[1-[6-oxo-2-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one has a molecular weight of 374.40 g/mol, XLogP of 2.10, 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-(pyridin-3-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 136671324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).