4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide

C24H29N5O2 — CID 27621671

IUPAC4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1
InChIInChI=1S/C24H29N5O2/c1-5-6-15-31-21-13-7-18(8-14-21)23(30)26-19-9-11-20(12-10-19)27-24-25-17(2)16-22(28-24)29(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,26,30)(H,25,27,28)
InChIKeyBDLFTYXGFQNRDU-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.03
Rot. Bonds9

About 4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide

4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 27621671) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID27621671
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1
InChIInChI=1S/C24H29N5O2/c1-5-6-15-31-21-13-7-18(8-14-21)23(30)26-19-9-11-20(12-10-19)27-24-25-17(2)16-22(28-24)29(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,26,30)(H,25,27,28)
InChIKeyBDLFTYXGFQNRDU-UHFFFAOYSA-N
XLogP5.03
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide (CID 27621671) is 4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1.
What is the InChIKey of 4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is BDLFTYXGFQNRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-5-6-15-31-21-13-7-18(8-14-21)23(30)26-19-9-11-20(12-10-19)27-24-25-17(2)16-22(28-24)29(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,26,30)(H,25,27,28).
What are the key properties of 4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 419.53 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 27621671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).