2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C23H23N5O5 — CID 53333326

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccc(CCNc2ncc3c(=O)n(-c4ccccc4OC)c(=O)[nH]c3n2)cc1OC
InChIInChI=1S/C23H23N5O5/c1-31-17-7-5-4-6-16(17)28-21(29)15-13-25-22(26-20(15)27-23(28)30)24-11-10-14-8-9-18(32-2)19(12-14)33-3/h4-9,12-13H,10-11H2,1-3H3,(H2,24,25,26,27,30)
InChIKeyLHYRAABKKQZYHI-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.15
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53333326) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53333326
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccc(CCNc2ncc3c(=O)n(-c4ccccc4OC)c(=O)[nH]c3n2)cc1OC
InChIInChI=1S/C23H23N5O5/c1-31-17-7-5-4-6-16(17)28-21(29)15-13-25-22(26-20(15)27-23(28)30)24-11-10-14-8-9-18(32-2)19(12-14)33-3/h4-9,12-13H,10-11H2,1-3H3,(H2,24,25,26,27,30)
InChIKeyLHYRAABKKQZYHI-UHFFFAOYSA-N
XLogP2.15
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333322
2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333319
2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 159980239
6-(2,4-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333355
6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333259
11-[2-(3,4-dimethoxyphenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408256
2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 158152535
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrimidin-2-amine
CID 63208375
6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333364
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine
CID 63874532
2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 71794115
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892129

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53333326) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is COc1ccc(CCNc2ncc3c(=O)n(-c4ccccc4OC)c(=O)[nH]c3n2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is LHYRAABKKQZYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-31-17-7-5-4-6-16(17)28-21(29)15-13-25-22(26-20(15)27-23(28)30)24-11-10-14-8-9-18(32-2)19(12-14)33-3/h4-9,12-13H,10-11H2,1-3H3,(H2,24,25,26,27,30).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 449.47 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53333326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).