4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide

C25H28N4O2 — CID 39028780

IUPAC4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide
SMILESCc1nccc(-c2cccc(NC(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)c2)n1
InChIInChI=1S/C25H28N4O2/c1-17-26-14-12-22(28-17)19-6-5-7-21(16-19)29-23(30)13-15-27-24(31)18-8-10-20(11-9-18)25(2,3)4/h5-12,14,16H,13,15H2,1-4H3,(H,27,31)(H,29,30)
InChIKeyUGNDNYHDQHDITG-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.51
Rot. Bonds6

About 4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide (PubChem CID 39028780) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide
PubChem CID39028780
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide
SMILESCc1nccc(-c2cccc(NC(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)c2)n1
InChIInChI=1S/C25H28N4O2/c1-17-26-14-12-22(28-17)19-6-5-7-21(16-19)29-23(30)13-15-27-24(31)18-8-10-20(11-9-18)25(2,3)4/h5-12,14,16H,13,15H2,1-4H3,(H,27,31)(H,29,30)
InChIKeyUGNDNYHDQHDITG-UHFFFAOYSA-N
XLogP4.51
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[2-[3-(2-methylpyrimidin-4-yl)anilino]-2-oxoethyl]benzamide
CID 38310248
4-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 119707129
2-(2-tert-butylphenoxy)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide
CID 39027894
4-chloro-N-[3-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-3-oxopropyl]benzamide
CID 30858687
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-propan-2-yloxybenzamide
CID 39259940
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
4-(3,5-dimethylpyrazol-1-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 39259977
4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide
CID 55825029
4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 3856814
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 119707140
4-tert-butyl-N-[3-[3-(dimethylsulfamoyl)anilino]-3-oxopropyl]benzamide
CID 26654085
4-amino-3-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 120588022

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide (CID 39028780) is 4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide is Cc1nccc(-c2cccc(NC(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)c2)n1.
What is the InChIKey of 4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide?
The InChIKey is UGNDNYHDQHDITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17-26-14-12-22(28-17)19-6-5-7-21(16-19)29-23(30)13-15-27-24(31)18-8-10-20(11-9-18)25(2,3)4/h5-12,14,16H,13,15H2,1-4H3,(H,27,31)(H,29,30).
What are the key properties of 4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide has a molecular weight of 416.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide is sourced from PubChem (CID 39028780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).