N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

C26H27N5O3 — CID 108765888

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
SMILESCc1cc(C)nc(Nc2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C26H27N5O3/c1-17-16-18(2)28-26(27-17)30-20-13-11-19(12-14-20)29-23(32)10-4-3-7-15-31-24(33)21-8-5-6-9-22(21)25(31)34/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyMMVCNYNFWPISLJ-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.63
Rot. Bonds9

About N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 108765888) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
PubChem CID108765888
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
SMILESCc1cc(C)nc(Nc2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C26H27N5O3/c1-17-16-18(2)28-26(27-17)30-20-13-11-19(12-14-20)29-23(32)10-4-3-7-15-31-24(33)21-8-5-6-9-22(21)25(31)34/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyMMVCNYNFWPISLJ-UHFFFAOYSA-N
XLogP4.63
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 122288373
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide
CID 3336490
N-(4-anilinophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2953922
4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide
CID 122295907
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108764948
N-(4-acetylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2303121
N-(4-anilinophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1301535
6-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)hexanamide
CID 5023404
4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide
CID 122297382
2-(1,3-dioxoisoindol-2-yl)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 122288068
N-(4-butylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2204148
N-(2,5-dimethylphenyl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 3354455

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (CID 108765888) is N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is Cc1cc(C)nc(Nc2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2)n1.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?
The InChIKey is MMVCNYNFWPISLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17-16-18(2)28-26(27-17)30-20-13-11-19(12-14-20)29-23(32)10-4-3-7-15-31-24(33)21-8-5-6-9-22(21)25(31)34/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,29,32)(H,27,28,30).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 457.53 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 108765888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).