1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C23H23Cl2N5O3S — CID 137491335

IUPAC1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(SC)nc3N(CCc3ccc(N)cc3)C2=O)c1Cl
InChIInChI=1S/C23H23Cl2N5O3S/c1-32-16-10-17(33-2)19(25)20(18(16)24)30-12-14-11-27-22(34-3)28-21(14)29(23(30)31)9-8-13-4-6-15(26)7-5-13/h4-7,10-11H,8-9,12,26H2,1-3H3
InChIKeyBSAFZHISMZNDFK-UHFFFAOYSA-N
MW520.44 g/mol
LogP5.29
Rot. Bonds7

About 1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one

1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 137491335) has the molecular formula C23H23Cl2N5O3S and a molecular weight of 520.44 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID137491335
Molecular FormulaC23H23Cl2N5O3S
Molecular Weight520.44 g/mol
Exact Mass519.09
IUPAC Name1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(SC)nc3N(CCc3ccc(N)cc3)C2=O)c1Cl
InChIInChI=1S/C23H23Cl2N5O3S/c1-32-16-10-17(33-2)19(25)20(18(16)24)30-12-14-11-27-22(34-3)28-21(14)29(23(30)31)9-8-13-4-6-15(26)7-5-13/h4-7,10-11H,8-9,12,26H2,1-3H3
InChIKeyBSAFZHISMZNDFK-UHFFFAOYSA-N
XLogP5.29
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 137491335) is 1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(SC)nc3N(CCc3ccc(N)cc3)C2=O)c1Cl.
What is the InChIKey of 1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is BSAFZHISMZNDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3S/c1-32-16-10-17(33-2)19(25)20(18(16)24)30-12-14-11-27-22(34-3)28-21(14)29(23(30)31)9-8-13-4-6-15(26)7-5-13/h4-7,10-11H,8-9,12,26H2,1-3H3.
What are the key properties of 1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 520.44 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 137491335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).