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

C19H22N6O2 — CID 136820128

IUPAC2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESC[C@H](c1cc(=O)[nH]c(N2CCN(C)CC2)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C19H22N6O2/c1-13(25-18(27)15-6-4-3-5-14(15)12-20-25)16-11-17(26)22-19(21-16)24-9-7-23(2)8-10-24/h3-6,11-13H,7-10H2,1-2H3,(H,21,22,26)/t13-/m1/s1
InChIKeyICMGGKIHBRHMJW-CYBMUJFWSA-N
MW366.43 g/mol
LogP0.84
Rot. Bonds3

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

2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (PubChem CID 136820128) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
PubChem CID136820128
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESC[C@H](c1cc(=O)[nH]c(N2CCN(C)CC2)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C19H22N6O2/c1-13(25-18(27)15-6-4-3-5-14(15)12-20-25)16-11-17(26)22-19(21-16)24-9-7-23(2)8-10-24/h3-6,11-13H,7-10H2,1-2H3,(H,21,22,26)/t13-/m1/s1
InChIKeyICMGGKIHBRHMJW-CYBMUJFWSA-N
XLogP0.84
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The IUPAC name of 2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (CID 136820128) is 2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is C[C@H](c1cc(=O)[nH]c(N2CCN(C)CC2)n1)n1ncc2ccccc2c1=O.
What is the InChIKey of 2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The InChIKey is ICMGGKIHBRHMJW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-13(25-18(27)15-6-4-3-5-14(15)12-20-25)16-11-17(26)22-19(21-16)24-9-7-23(2)8-10-24/h3-6,11-13H,7-10H2,1-2H3,(H,21,22,26)/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one has a molecular weight of 366.43 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 136820128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).