4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide

C23H27N5O — CID 108800818

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide
SMILESCc1ccc(Nc2ccccc2NC(=O)CCCNc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C23H27N5O/c1-16-10-12-19(13-11-16)27-20-7-4-5-8-21(20)28-22(29)9-6-14-24-23-25-17(2)15-18(3)26-23/h4-5,7-8,10-13,15,27H,6,9,14H2,1-3H3,(H,28,29)(H,24,25,26)
InChIKeyTXESQCVQJQTNQX-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.98
Rot. Bonds8

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide (PubChem CID 108800818) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide
PubChem CID108800818
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide
SMILESCc1ccc(Nc2ccccc2NC(=O)CCCNc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C23H27N5O/c1-16-10-12-19(13-11-16)27-20-7-4-5-8-21(20)28-22(29)9-6-14-24-23-25-17(2)15-18(3)26-23/h4-5,7-8,10-13,15,27H,6,9,14H2,1-3H3,(H,28,29)(H,24,25,26)
InChIKeyTXESQCVQJQTNQX-UHFFFAOYSA-N
XLogP4.98
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 108787713
N-[2-(4-methylanilino)phenyl]-5-oxo-5-phenylpentanamide
CID 108745056
N-[2-(4-methylanilino)phenyl]-4-naphthalen-2-yloxybutanamide
CID 108767376
4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid
CID 108800780
3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid
CID 108787702
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 108787748
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108810165
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
CID 108810270
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108800716
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108787887
(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid
CID 108808824
2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 108787864

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide (CID 108800818) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide is Cc1ccc(Nc2ccccc2NC(=O)CCCNc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide?
The InChIKey is TXESQCVQJQTNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-16-10-12-19(13-11-16)27-20-7-4-5-8-21(20)28-22(29)9-6-14-24-23-25-17(2)15-18(3)26-23/h4-5,7-8,10-13,15,27H,6,9,14H2,1-3H3,(H,28,29)(H,24,25,26).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide has a molecular weight of 389.50 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide is sourced from PubChem (CID 108800818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).