4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one

C21H24N6O3 — CID 136821115

IUPAC4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CC[C@H](c3cc(=O)[nH]c(N(C)C)n3)C2)c2ccccc2c1=O
InChIInChI=1S/C21H24N6O3/c1-4-27-19(29)15-8-6-5-7-14(15)18(24-27)20(30)26-10-9-13(12-26)16-11-17(28)23-21(22-16)25(2)3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,22,23,28)/t13-/m0/s1
InChIKeyXCEHIKNRUZZGRT-ZDUSSCGKSA-N
MW408.46 g/mol
LogP1.20
Rot. Bonds4

About 4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one

4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one (PubChem CID 136821115) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one.

Molecular Properties

Compound Name4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one
PubChem CID136821115
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CC[C@H](c3cc(=O)[nH]c(N(C)C)n3)C2)c2ccccc2c1=O
InChIInChI=1S/C21H24N6O3/c1-4-27-19(29)15-8-6-5-7-14(15)18(24-27)20(30)26-10-9-13(12-26)16-11-17(28)23-21(22-16)25(2)3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,22,23,28)/t13-/m0/s1
InChIKeyXCEHIKNRUZZGRT-ZDUSSCGKSA-N
XLogP1.20
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(dimethylamino)-4-[1-[2-(2-oxo-1-pyridinyl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 167926168
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
2-(dimethylamino)-4-[1-(5-ethyl-3-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136765936
4-[1-(3-chloropyridine-4-carbonyl)pyrrolidin-3-yl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137246948
3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
CID 137246918
2-(dimethylamino)-4-[1-(imidazo[1,5-a]pyridine-6-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137246916
2-ethyl-4-(4-methoxypiperidine-1-carbonyl)phthalazin-1-one
CID 56810543
2-(dimethylamino)-4-[(3R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136821108
2-(dimethylamino)-4-[1-[2-(3-methylimidazol-4-yl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 154768315
2-(dimethylamino)-4-[1-(5-propan-2-yl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137246965
2-(dimethylamino)-4-[1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137246954
1-[3-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 136765923

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one?
The IUPAC name of 4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one (CID 136821115) is 4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one.
What is the SMILES notation for 4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one?
The canonical SMILES for 4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one is CCn1nc(C(=O)N2CC[C@H](c3cc(=O)[nH]c(N(C)C)n3)C2)c2ccccc2c1=O.
What is the InChIKey of 4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one?
The InChIKey is XCEHIKNRUZZGRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-4-27-19(29)15-8-6-5-7-14(15)18(24-27)20(30)26-10-9-13(12-26)16-11-17(28)23-21(22-16)25(2)3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,22,23,28)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one?
4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one has a molecular weight of 408.46 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one is sourced from PubChem (CID 136821115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).