2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione

C35H27ClN6O3 — CID 22125045

IUPAC2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione
SMILESCc1cccc(Cl)c1N1Cc2cnc(Nc3ccccc3)nc2N(c2cccc(CCN3C(=O)c4ccccc4C3=O)c2)C1=O
InChIInChI=1S/C35H27ClN6O3/c1-22-9-7-16-29(36)30(22)41-21-24-20-37-34(38-25-11-3-2-4-12-25)39-31(24)42(35(41)45)26-13-8-10-23(19-26)17-18-40-32(43)27-14-5-6-15-28(27)33(40)44/h2-16,19-20H,17-18,21H2,1H3,(H,37,38,39)
InChIKeyAEXBBICYIDWTIG-UHFFFAOYSA-N
MW615.09 g/mol
LogP7.30
Rot. Bonds7

About 2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione

2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione (PubChem CID 22125045) has the molecular formula C35H27ClN6O3 and a molecular weight of 615.09 g/mol. Its IUPAC name is 2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione
PubChem CID22125045
Molecular FormulaC35H27ClN6O3
Molecular Weight615.09 g/mol
Exact Mass614.18
IUPAC Name2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione
SMILESCc1cccc(Cl)c1N1Cc2cnc(Nc3ccccc3)nc2N(c2cccc(CCN3C(=O)c4ccccc4C3=O)c2)C1=O
InChIInChI=1S/C35H27ClN6O3/c1-22-9-7-16-29(36)30(22)41-21-24-20-37-34(38-25-11-3-2-4-12-25)39-31(24)42(35(41)45)26-13-8-10-23(19-26)17-18-40-32(43)27-14-5-6-15-28(27)33(40)44/h2-16,19-20H,17-18,21H2,1H3,(H,37,38,39)
InChIKeyAEXBBICYIDWTIG-UHFFFAOYSA-N
XLogP7.30
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.09
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione (CID 22125045) is 2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione is Cc1cccc(Cl)c1N1Cc2cnc(Nc3ccccc3)nc2N(c2cccc(CCN3C(=O)c4ccccc4C3=O)c2)C1=O.
What is the InChIKey of 2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is AEXBBICYIDWTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN6O3/c1-22-9-7-16-29(36)30(22)41-21-24-20-37-34(38-25-11-3-2-4-12-25)39-31(24)42(35(41)45)26-13-8-10-23(19-26)17-18-40-32(43)27-14-5-6-15-28(27)33(40)44/h2-16,19-20H,17-18,21H2,1H3,(H,37,38,39).
What are the key properties of 2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione?
2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 615.09 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[7-anilino-3-(2-chloro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 22125045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).