N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C27H30N6O3 — CID 122288373

IUPACN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C27H30N6O3/c1-4-32(5-2)23-17-18(3)28-27(31-23)30-20-14-12-19(13-15-20)29-24(34)11-8-16-33-25(35)21-9-6-7-10-22(21)26(33)36/h6-7,9-10,12-15,17H,4-5,8,11,16H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyDHHDENMVENWWJF-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.39
Rot. Bonds10

About N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 122288373) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID122288373
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC NameN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C27H30N6O3/c1-4-32(5-2)23-17-18(3)28-27(31-23)30-20-14-12-19(13-15-20)29-24(34)11-8-16-33-25(35)21-9-6-7-10-22(21)26(33)36/h6-7,9-10,12-15,17H,4-5,8,11,16H2,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyDHHDENMVENWWJF-UHFFFAOYSA-N
XLogP4.39
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 108765888
N-(4-anilinophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2953922
2-(benzimidazol-1-yl)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 122288252
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-phenylbenzamide
CID 18566738
4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide
CID 122295907
N-(4-acetylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2303121
N-(4-butylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2204148
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide
CID 3336490
4-(1,3-dioxoisoindol-2-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 1119719
N-[3-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112924147
(2S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 122288447
N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55520752

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 122288373) is N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is CCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)n1.
What is the InChIKey of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is DHHDENMVENWWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-4-32(5-2)23-17-18(3)28-27(31-23)30-20-14-12-19(13-15-20)29-24(34)11-8-16-33-25(35)21-9-6-7-10-22(21)26(33)36/h6-7,9-10,12-15,17H,4-5,8,11,16H2,1-3H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 486.58 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 122288373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).