3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C21H19Cl2N5O — CID 22125088

IUPAC3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(c2c(Cl)cccc2Cl)Cc2cnc(NCCc3ccccc3)nc21
InChIInChI=1S/C21H19Cl2N5O/c1-27-19-15(13-28(21(27)29)18-16(22)8-5-9-17(18)23)12-25-20(26-19)24-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,24,25,26)
InChIKeyHTVYPHPZFAGPRF-UHFFFAOYSA-N
MW428.32 g/mol
LogP5.01
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 22125088) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID22125088
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1C(=O)N(c2c(Cl)cccc2Cl)Cc2cnc(NCCc3ccccc3)nc21
InChIInChI=1S/C21H19Cl2N5O/c1-27-19-15(13-28(21(27)29)18-16(22)8-5-9-17(18)23)12-25-20(26-19)24-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,24,25,26)
InChIKeyHTVYPHPZFAGPRF-UHFFFAOYSA-N
XLogP5.01
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 22125088) is 3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is CN1C(=O)N(c2c(Cl)cccc2Cl)Cc2cnc(NCCc3ccccc3)nc21.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is HTVYPHPZFAGPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c1-27-19-15(13-28(21(27)29)18-16(22)8-5-9-17(18)23)12-25-20(26-19)24-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,24,25,26).
What are the key properties of 3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 428.32 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 22125088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).