7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one

C18H12Cl3N5O — CID 23647631

IUPAC7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESNc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C18H12Cl3N5O/c19-11-5-2-1-4-9(11)14-10-8-23-18(27)26(16(10)25-17(22)24-14)15-12(20)6-3-7-13(15)21/h1-7H,8H2,(H,23,27)(H2,22,24,25)
InChIKeyPQASAXDWZSDGOL-UHFFFAOYSA-N
MW420.69 g/mol
LogP5.05
Rot. Bonds2

About 7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one

7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one (PubChem CID 23647631) has the molecular formula C18H12Cl3N5O and a molecular weight of 420.69 g/mol. Its IUPAC name is 7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
PubChem CID23647631
Molecular FormulaC18H12Cl3N5O
Molecular Weight420.69 g/mol
Exact Mass419.01
IUPAC Name7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESNc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C18H12Cl3N5O/c19-11-5-2-1-4-9(11)14-10-8-23-18(27)26(16(10)25-17(22)24-14)15-12(20)6-3-7-13(15)21/h1-7H,8H2,(H,23,27)(H2,22,24,25)
InChIKeyPQASAXDWZSDGOL-UHFFFAOYSA-N
XLogP5.05
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one (CID 23647631) is 7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one is Nc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of 7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is PQASAXDWZSDGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3N5O/c19-11-5-2-1-4-9(11)14-10-8-23-18(27)26(16(10)25-17(22)24-14)15-12(20)6-3-7-13(15)21/h1-7H,8H2,(H,23,27)(H2,22,24,25).
What are the key properties of 7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 420.69 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 23647631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).