4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one

C23H18N6O — CID 137294795

IUPAC4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2nc[nH]c(=O)c12)c1cc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C23H18N6O/c1-14(28-22-19-21(24-12-26-22)25-13-27-23(19)30)17-11-16-9-5-6-10-18(16)29-20(17)15-7-3-2-4-8-15/h2-14H,1H3,(H2,24,25,26,27,28,30)/t14-/m0/s1
InChIKeyZREKBGKXPUETFG-AWEZNQCLSA-N
MW394.44 g/mol
LogP4.10
Rot. Bonds4

About 4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one

4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137294795) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137294795
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC Name4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2nc[nH]c(=O)c12)c1cc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C23H18N6O/c1-14(28-22-19-21(24-12-26-22)25-13-27-23(19)30)17-11-16-9-5-6-10-18(16)29-20(17)15-7-3-2-4-8-15/h2-14H,1H3,(H2,24,25,26,27,28,30)/t14-/m0/s1
InChIKeyZREKBGKXPUETFG-AWEZNQCLSA-N
XLogP4.10
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-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

CID 10401956
CID 10401956
CID 667555
CID 667555
CID 117918742
CID 117918742
CID 24858111
CID 24858111
CID 9995195
CID 9995195
CID 49872646
CID 49872646
CID 66763327
CID 66763327
CID 145946080
CID 145946080
CID 198909
CID 198909
CID 921562
CID 921562
CID 44820374
CID 44820374
CID 594152
CID 594152

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 137294795) is 4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one is C[C@H](Nc1ncnc2nc[nH]c(=O)c12)c1cc2ccccc2nc1-c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is ZREKBGKXPUETFG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18N6O/c1-14(28-22-19-21(24-12-26-22)25-13-27-23(19)30)17-11-16-9-5-6-10-18(16)29-20(17)15-7-3-2-4-8-15/h2-14H,1H3,(H2,24,25,26,27,28,30)/t14-/m0/s1.
What are the key properties of 4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one?
4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 394.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137294795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).