2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C25H23Cl2N7O3 — CID 46213940

IUPAC2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c(=O)[nH]c4n3)cc2C)CC1
InChIInChI=1S/C25H23Cl2N7O3/c1-14-12-16(6-7-20(14)33-10-8-32(9-11-33)15(2)35)29-24-28-13-17-22(30-24)31-25(37)34(23(17)36)21-18(26)4-3-5-19(21)27/h3-7,12-13H,8-11H2,1-2H3,(H2,28,29,30,31,37)
InChIKeyPVKQZPSELITDSM-UHFFFAOYSA-N
MW540.41 g/mol
LogP3.50
Rot. Bonds4

About 2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 46213940) has the molecular formula C25H23Cl2N7O3 and a molecular weight of 540.41 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID46213940
Molecular FormulaC25H23Cl2N7O3
Molecular Weight540.41 g/mol
Exact Mass539.12
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c(=O)[nH]c4n3)cc2C)CC1
InChIInChI=1S/C25H23Cl2N7O3/c1-14-12-16(6-7-20(14)33-10-8-32(9-11-33)15(2)35)29-24-28-13-17-22(30-24)31-25(37)34(23(17)36)21-18(26)4-3-5-19(21)27/h3-7,12-13H,8-11H2,1-2H3,(H2,28,29,30,31,37)
InChIKeyPVKQZPSELITDSM-UHFFFAOYSA-N
XLogP3.50
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 89060359
6-(2,5-dichlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437143
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide
CID 141464443
3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58458132
4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid
CID 118898910
6-(2,6-dichlorophenyl)-8-methyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-5-one
CID 118189169
3-(2-chlorophenyl)-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 46239512
6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide
CID 163398978
8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one
CID 175011900
6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 137436898
6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 91557424
1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-2-methylphenyl]piperazin-1-yl]ethanone
CID 68686334

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 46213940) is 2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is CC(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c(=O)[nH]c4n3)cc2C)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is PVKQZPSELITDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N7O3/c1-14-12-16(6-7-20(14)33-10-8-32(9-11-33)15(2)35)29-24-28-13-17-22(30-24)31-25(37)34(23(17)36)21-18(26)4-3-5-19(21)27/h3-7,12-13H,8-11H2,1-2H3,(H2,28,29,30,31,37).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 540.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 46213940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).