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

C22H21N5O2 — CID 136820167

IUPAC2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESC[C@H](c1cc(=O)[nH]c(N[C@H](C)c2ccccc2)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C22H21N5O2/c1-14(16-8-4-3-5-9-16)24-22-25-19(12-20(28)26-22)15(2)27-21(29)18-11-7-6-10-17(18)13-23-27/h3-15H,1-2H3,(H2,24,25,26,28)/t14-,15-/m1/s1
InChIKeyCNPWCPJCUQRDIU-HUUCEWRRSA-N
MW387.44 g/mol
LogP3.26
Rot. Bonds5

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

2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (PubChem CID 136820167) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
PubChem CID136820167
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESC[C@H](c1cc(=O)[nH]c(N[C@H](C)c2ccccc2)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C22H21N5O2/c1-14(16-8-4-3-5-9-16)24-22-25-19(12-20(28)26-22)15(2)27-21(29)18-11-7-6-10-17(18)13-23-27/h3-15H,1-2H3,(H2,24,25,26,28)/t14-,15-/m1/s1
InChIKeyCNPWCPJCUQRDIU-HUUCEWRRSA-N
XLogP3.26
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671310
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-[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
2-[methoxy(phenyl)methyl]phthalazin-1-one
CID 172771685
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
2,2-dimethyl-N-[6-oxo-4-[[(1S)-1-phenylethyl]amino]-1H-pyrimidin-2-yl]propanamide
CID 136627604
6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one
CID 135450956
4-(3-morpholin-4-ylpropyl)-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-6-one
CID 136891657

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The IUPAC name of 2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (CID 136820167) is 2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is C[C@H](c1cc(=O)[nH]c(N[C@H](C)c2ccccc2)n1)n1ncc2ccccc2c1=O.
What is the InChIKey of 2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The InChIKey is CNPWCPJCUQRDIU-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14(16-8-4-3-5-9-16)24-22-25-19(12-20(28)26-22)15(2)27-21(29)18-11-7-6-10-17(18)13-23-27/h3-15H,1-2H3,(H2,24,25,26,28)/t14-,15-/m1/s1.
What are the key properties of 2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one has a molecular weight of 387.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[6-oxo-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 136820167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).