N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide

C28H29N5O2 — CID 27621694

IUPACN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C28H29N5O2/c1-3-4-18-35-25-16-10-21(11-17-25)27(34)31-23-12-14-24(15-13-23)32-28-29-20(2)19-26(33-28)30-22-8-6-5-7-9-22/h5-17,19H,3-4,18H2,1-2H3,(H,31,34)(H2,29,30,32,33)
InChIKeyNABNFXOUYAILCB-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.70
Rot. Bonds10

About N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide

N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide (PubChem CID 27621694) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide
PubChem CID27621694
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC NameN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C28H29N5O2/c1-3-4-18-35-25-16-10-21(11-17-25)27(34)31-23-12-14-24(15-13-23)32-28-29-20(2)19-26(33-28)30-22-8-6-5-7-9-22/h5-17,19H,3-4,18H2,1-2H3,(H,31,34)(H2,29,30,32,33)
InChIKeyNABNFXOUYAILCB-UHFFFAOYSA-N
XLogP6.70
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide
CID 122287620
N-(4-anilinophenyl)-4-propoxybenzamide
CID 4938354
N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-ethoxybenzamide
CID 46362597
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 121032199
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-phenoxybenzamide
CID 122287304
4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090463

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide?
The IUPAC name of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide (CID 27621694) is N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide.
What is the SMILES notation for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide?
The canonical SMILES for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccccc4)n3)cc2)cc1.
What is the InChIKey of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide?
The InChIKey is NABNFXOUYAILCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-3-4-18-35-25-16-10-21(11-17-25)27(34)31-23-12-14-24(15-13-23)32-28-29-20(2)19-26(33-28)30-22-8-6-5-7-9-22/h5-17,19H,3-4,18H2,1-2H3,(H,31,34)(H2,29,30,32,33).
What are the key properties of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide?
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide has a molecular weight of 467.57 g/mol, XLogP of 6.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide is sourced from PubChem (CID 27621694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).