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

C25H28Cl2N6O2 — CID 22125070

IUPAC3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2c(Cl)cccc2Cl)C3)cc1
InChIInChI=1S/C25H28Cl2N6O2/c1-4-32(5-2)13-14-35-19-11-9-18(10-12-19)29-24-28-15-17-16-33(25(34)31(3)23(17)30-24)22-20(26)7-6-8-21(22)27/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,28,29,30)
InChIKeyLQYPBKQMDVWUGO-UHFFFAOYSA-N
MW515.45 g/mol
LogP5.82
Rot. Bonds9

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

3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 22125070) has the molecular formula C25H28Cl2N6O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID22125070
Molecular FormulaC25H28Cl2N6O2
Molecular Weight515.45 g/mol
Exact Mass514.17
IUPAC Name3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2c(Cl)cccc2Cl)C3)cc1
InChIInChI=1S/C25H28Cl2N6O2/c1-4-32(5-2)13-14-35-19-11-9-18(10-12-19)29-24-28-15-17-16-33(25(34)31(3)23(17)30-24)22-20(26)7-6-8-21(22)27/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,28,29,30)
InChIKeyLQYPBKQMDVWUGO-UHFFFAOYSA-N
XLogP5.82
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 22125070) is 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN(CC)CCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2c(Cl)cccc2Cl)C3)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is LQYPBKQMDVWUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O2/c1-4-32(5-2)13-14-35-19-11-9-18(10-12-19)29-24-28-15-17-16-33(25(34)31(3)23(17)30-24)22-20(26)7-6-8-21(22)27/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,28,29,30).
What are the key properties of 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 515.45 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 22125070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).