7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C20H16ClN5O2 — CID 53011130

IUPAC7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)n(Cc2cccnc2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C20H16ClN5O2/c1-2-25-18-16(11-23-17(24-18)14-5-7-15(21)8-6-14)19(27)26(20(25)28)12-13-4-3-9-22-10-13/h3-11H,2,12H2,1H3
InChIKeyARBPNWJPVXTKPT-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.74
Rot. Bonds4

About 7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione

7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53011130) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53011130
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)n(Cc2cccnc2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C20H16ClN5O2/c1-2-25-18-16(11-23-17(24-18)14-5-7-15(21)8-6-14)19(27)26(20(25)28)12-13-4-3-9-22-10-13/h3-11H,2,12H2,1H3
InChIKeyARBPNWJPVXTKPT-UHFFFAOYSA-N
XLogP2.74
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 53011130) is 7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione is CCn1c(=O)n(Cc2cccnc2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of 7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ARBPNWJPVXTKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-2-25-18-16(11-23-17(24-18)14-5-7-15(21)8-6-14)19(27)26(20(25)28)12-13-4-3-9-22-10-13/h3-11H,2,12H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 393.83 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53011130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).