7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione

C21H24N6O4 — CID 53116129

IUPAC7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2ncc3c(=O)n(CC(=O)N4CCN(C)CC4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C21H24N6O4/c1-24-8-10-26(11-9-24)17(28)13-27-20(29)16-12-22-18(23-19(16)25(2)21(27)30)14-4-6-15(31-3)7-5-14/h4-7,12H,8-11,13H2,1-3H3
InChIKeyABEKBIGMARJIMZ-UHFFFAOYSA-N
MW424.46 g/mol
LogP-0.06
Rot. Bonds4

About 7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione

7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116129) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116129
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2ncc3c(=O)n(CC(=O)N4CCN(C)CC4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C21H24N6O4/c1-24-8-10-26(11-9-24)17(28)13-27-20(29)16-12-22-18(23-19(16)25(2)21(27)30)14-4-6-15(31-3)7-5-14/h4-7,12H,8-11,13H2,1-3H3
InChIKeyABEKBIGMARJIMZ-UHFFFAOYSA-N
XLogP-0.06
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116129) is 7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(-c2ncc3c(=O)n(CC(=O)N4CCN(C)CC4)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ABEKBIGMARJIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-24-8-10-26(11-9-24)17(28)13-27-20(29)16-12-22-18(23-19(16)25(2)21(27)30)14-4-6-15(31-3)7-5-14/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of 7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 424.46 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-1-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).