N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide

C27H28N6O — CID 11597628

IUPACN-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cncnc4)n3)c2)cc1
InChIInChI=1S/C27H28N6O/c1-3-4-5-6-20-8-10-21(11-9-20)26(34)31-23-12-7-19(2)25(15-23)33-27-30-14-13-24(32-27)22-16-28-18-29-17-22/h7-18H,3-6H2,1-2H3,(H,31,34)(H,30,32,33)
InChIKeyHMTCHVSQWRNJKW-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.97
Rot. Bonds9

About N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide

N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide (PubChem CID 11597628) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide
PubChem CID11597628
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cncnc4)n3)c2)cc1
InChIInChI=1S/C27H28N6O/c1-3-4-5-6-20-8-10-21(11-9-20)26(34)31-23-12-7-19(2)25(15-23)33-27-30-14-13-24(32-27)22-16-28-18-29-17-22/h7-18H,3-6H2,1-2H3,(H,31,34)(H,30,32,33)
InChIKeyHMTCHVSQWRNJKW-UHFFFAOYSA-N
XLogP5.97
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(butoxymethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 174720789
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide
CID 68693186
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[(5-cyano-1,2,4-oxadiazol-3-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25124538
N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-2-(trifluoromethyl)benzamide
CID 141117667
N-[3-[[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-methylbenzamide
CID 11518257
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
3-bromo-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 23073567
4-(diethoxyphosphorylmethoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 143223118
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide
CID 163563117

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide (CID 11597628) is N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cncnc4)n3)c2)cc1.
What is the InChIKey of N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide?
The InChIKey is HMTCHVSQWRNJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-3-4-5-6-20-8-10-21(11-9-20)26(34)31-23-12-7-19(2)25(15-23)33-27-30-14-13-24(32-27)22-16-28-18-29-17-22/h7-18H,3-6H2,1-2H3,(H,31,34)(H,30,32,33).
What are the key properties of N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide?
N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide has a molecular weight of 452.56 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide is sourced from PubChem (CID 11597628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).