3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C20H25N5O3 — CID 53116568

IUPAC3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)n(CCCN(C)C)c(=O)c2cnc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C20H25N5O3/c1-5-24-18-16(19(26)25(20(24)27)12-6-11-23(2)3)13-21-17(22-18)14-7-9-15(28-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyRBZRLSNEFHXUTA-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.60
Rot. Bonds7

About 3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione

3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116568) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116568
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)n(CCCN(C)C)c(=O)c2cnc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C20H25N5O3/c1-5-24-18-16(19(26)25(20(24)27)12-6-11-23(2)3)13-21-17(22-18)14-7-9-15(28-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyRBZRLSNEFHXUTA-UHFFFAOYSA-N
XLogP1.60
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116568) is 3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is CCn1c(=O)n(CCCN(C)C)c(=O)c2cnc(-c3ccc(OC)cc3)nc21.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is RBZRLSNEFHXUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-5-24-18-16(19(26)25(20(24)27)12-6-11-23(2)3)13-21-17(22-18)14-7-9-15(28-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 383.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-1-ethyl-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).