6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one

C24H26Cl2N6O2 — CID 22125187

IUPAC6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3c(n2)NC(=O)N(c2c(Cl)cccc2Cl)C3)cc1
InChIInChI=1S/C24H26Cl2N6O2/c1-3-31(4-2)12-13-34-18-10-8-17(9-11-18)28-23-27-14-16-15-32(24(33)30-22(16)29-23)21-19(25)6-5-7-20(21)26/h5-11,14H,3-4,12-13,15H2,1-2H3,(H2,27,28,29,30,33)
InChIKeyFMEDYDTUTBZCIO-UHFFFAOYSA-N
MW501.42 g/mol
LogP5.80
Rot. Bonds9

About 6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 22125187) has the molecular formula C24H26Cl2N6O2 and a molecular weight of 501.42 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID22125187
Molecular FormulaC24H26Cl2N6O2
Molecular Weight501.42 g/mol
Exact Mass500.15
IUPAC Name6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3c(n2)NC(=O)N(c2c(Cl)cccc2Cl)C3)cc1
InChIInChI=1S/C24H26Cl2N6O2/c1-3-31(4-2)12-13-34-18-10-8-17(9-11-18)28-23-27-14-16-15-32(24(33)30-22(16)29-23)21-19(25)6-5-7-20(21)26/h5-11,14H,3-4,12-13,15H2,1-2H3,(H2,27,28,29,30,33)
InChIKeyFMEDYDTUTBZCIO-UHFFFAOYSA-N
XLogP5.80
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 22125187) is 6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one is CCN(CC)CCOc1ccc(Nc2ncc3c(n2)NC(=O)N(c2c(Cl)cccc2Cl)C3)cc1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is FMEDYDTUTBZCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O2/c1-3-31(4-2)12-13-34-18-10-8-17(9-11-18)28-23-27-14-16-15-32(24(33)30-22(16)29-23)21-19(25)6-5-7-20(21)26/h5-11,14H,3-4,12-13,15H2,1-2H3,(H2,27,28,29,30,33).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 501.42 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 22125187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).