2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one

C25H28N6O2 — CID 110225678

IUPAC2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one
SMILESCOc1ccccc1C(CNc1cc(Cn2ncc3ccccc3c2=O)nc(C)n1)N(C)C
InChIInChI=1S/C25H28N6O2/c1-17-28-19(16-31-25(32)20-10-6-5-9-18(20)14-27-31)13-24(29-17)26-15-22(30(2)3)21-11-7-8-12-23(21)33-4/h5-14,22H,15-16H2,1-4H3,(H,26,28,29)
InChIKeyFYVMXCXEXSSLDO-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.27
Rot. Bonds8

About 2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one

2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one (PubChem CID 110225678) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one
PubChem CID110225678
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one
SMILESCOc1ccccc1C(CNc1cc(Cn2ncc3ccccc3c2=O)nc(C)n1)N(C)C
InChIInChI=1S/C25H28N6O2/c1-17-28-19(16-31-25(32)20-10-6-5-9-18(20)14-27-31)13-24(29-17)26-15-22(30(2)3)21-11-7-8-12-23(21)33-4/h5-14,22H,15-16H2,1-4H3,(H,26,28,29)
InChIKeyFYVMXCXEXSSLDO-UHFFFAOYSA-N
XLogP3.27
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one (CID 110225678) is 2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one is COc1ccccc1C(CNc1cc(Cn2ncc3ccccc3c2=O)nc(C)n1)N(C)C.
What is the InChIKey of 2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one?
The InChIKey is FYVMXCXEXSSLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-28-19(16-31-25(32)20-10-6-5-9-18(20)14-27-31)13-24(29-17)26-15-22(30(2)3)21-11-7-8-12-23(21)33-4/h5-14,22H,15-16H2,1-4H3,(H,26,28,29).
What are the key properties of 2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one?
2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one has a molecular weight of 444.54 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-methylpyrimidin-4-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 110225678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).