4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one

C24H23Cl2N7O2 — CID 58455455

IUPAC4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1CCC1CCOc1ccc(Nc2ncc3c(N)n(-c4c(Cl)cccc4Cl)c(=O)nc3n2)cc1
InChIInChI=1S/C24H23Cl2N7O2/c1-32-11-9-15(32)10-12-35-16-7-5-14(6-8-16)29-23-28-13-17-21(27)33(24(34)31-22(17)30-23)20-18(25)3-2-4-19(20)26/h2-8,13,15H,9-12,27H2,1H3,(H,29,30,31,34)
InChIKeyYGWSWHGDVMAZHJ-UHFFFAOYSA-N
MW512.40 g/mol
LogP4.28
Rot. Bonds7

About 4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one

4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 58455455) has the molecular formula C24H23Cl2N7O2 and a molecular weight of 512.40 g/mol. Its IUPAC name is 4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one
PubChem CID58455455
Molecular FormulaC24H23Cl2N7O2
Molecular Weight512.40 g/mol
Exact Mass511.13
IUPAC Name4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1CCC1CCOc1ccc(Nc2ncc3c(N)n(-c4c(Cl)cccc4Cl)c(=O)nc3n2)cc1
InChIInChI=1S/C24H23Cl2N7O2/c1-32-11-9-15(32)10-12-35-16-7-5-14(6-8-16)29-23-28-13-17-21(27)33(24(34)31-22(17)30-23)20-18(25)3-2-4-19(20)26/h2-8,13,15H,9-12,27H2,1H3,(H,29,30,31,34)
InChIKeyYGWSWHGDVMAZHJ-UHFFFAOYSA-N
XLogP4.28
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one (CID 58455455) is 4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one is CN1CCC1CCOc1ccc(Nc2ncc3c(N)n(-c4c(Cl)cccc4Cl)c(=O)nc3n2)cc1.
What is the InChIKey of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is YGWSWHGDVMAZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O2/c1-32-11-9-15(32)10-12-35-16-7-5-14(6-8-16)29-23-28-13-17-21(27)33(24(34)31-22(17)30-23)20-18(25)3-2-4-19(20)26/h2-8,13,15H,9-12,27H2,1H3,(H,29,30,31,34).
What are the key properties of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one?
4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 512.40 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58455455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).