2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one

C23H21N5O3 — CID 136820117

IUPAC2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESC[C@@H](c1cc(=O)[nH]c(N[C@H]2CCOc3ccccc32)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C23H21N5O3/c1-14(28-22(30)16-7-3-2-6-15(16)13-24-28)19-12-21(29)27-23(26-19)25-18-10-11-31-20-9-5-4-8-17(18)20/h2-9,12-14,18H,10-11H2,1H3,(H2,25,26,27,29)/t14-,18-/m0/s1
InChIKeyDVTBVCXVVQGGKE-KSSFIOAISA-N
MW415.45 g/mol
LogP3.02
Rot. Bonds4

About 2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one

2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one (PubChem CID 136820117) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
PubChem CID136820117
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
SMILESC[C@@H](c1cc(=O)[nH]c(N[C@H]2CCOc3ccccc32)n1)n1ncc2ccccc2c1=O
InChIInChI=1S/C23H21N5O3/c1-14(28-22(30)16-7-3-2-6-15(16)13-24-28)19-12-21(29)27-23(26-19)25-18-10-11-31-20-9-5-4-8-17(18)20/h2-9,12-14,18H,10-11H2,1H3,(H2,25,26,27,29)/t14-,18-/m0/s1
InChIKeyDVTBVCXVVQGGKE-KSSFIOAISA-N
XLogP3.02
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one with MolForge

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Related Compounds

2-[1-[6-oxo-2-(1-pyridin-3-ylethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671310
2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-3H-quinazolin-4-one
CID 137268379
N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazol-2-amine
CID 108774344
2-[[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-3H-quinazolin-4-one
CID 136581117
(2R)-2-(1-oxophthalazin-2-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]propanamide
CID 95807099
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazol-2-amine
CID 108777152
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55540332
N-(3,4-dihydro-2H-chromen-4-yl)-6-ethoxy-2-methylpyrimidin-4-amine
CID 66326094
N-(3,4-dihydro-2H-chromen-4-yl)-5-methylpyridin-3-amine
CID 103932297
N-(3,4-dihydro-2H-chromen-4-yl)-3-pyrrolidin-1-ylquinoxalin-2-amine
CID 108774221
(4R)-4-[[methyl(propan-2-yl)sulfamoyl]amino]-3,4-dihydro-2H-chromene
CID 94026699
4-N-(3,4-dihydro-2H-chromen-4-yl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80827118

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The IUPAC name of 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) is 2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is C[C@@H](c1cc(=O)[nH]c(N[C@H]2CCOc3ccccc32)n1)n1ncc2ccccc2c1=O.
What is the InChIKey of 2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
The InChIKey is DVTBVCXVVQGGKE-KSSFIOAISA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14(28-22(30)16-7-3-2-6-15(16)13-24-28)19-12-21(29)27-23(26-19)25-18-10-11-31-20-9-5-4-8-17(18)20/h2-9,12-14,18H,10-11H2,1H3,(H2,25,26,27,29)/t14-,18-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one?
2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one has a molecular weight of 415.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 136820117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).