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

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).