N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide

C21H28N4O — CID 53009873

IUPACN-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(-c2cc(NC3CCCCC3)ncn2)c1
InChIInChI=1S/C21H28N4O/c1-21(2,3)25-20(26)16-9-7-8-15(12-16)18-13-19(23-14-22-18)24-17-10-5-4-6-11-17/h7-9,12-14,17H,4-6,10-11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyKXWGJWXLJLOZJR-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.42
Rot. Bonds4

About N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide

N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide (PubChem CID 53009873) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide
PubChem CID53009873
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide
SMILESCC(C)(C)NC(=O)c1cccc(-c2cc(NC3CCCCC3)ncn2)c1
InChIInChI=1S/C21H28N4O/c1-21(2,3)25-20(26)16-9-7-8-15(12-16)18-13-19(23-14-22-18)24-17-10-5-4-6-11-17/h7-9,12-14,17H,4-6,10-11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyKXWGJWXLJLOZJR-UHFFFAOYSA-N
XLogP4.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-4-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide
CID 53009834
3-N-tert-butyl-1-N-cycloheptylbenzene-1,3-dicarboxamide
CID 109055977
3-[6-(cyclohexylamino)pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 53009874
N-tert-butyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53009848
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783573
N-tert-butyl-2-(cycloheptylamino)pyrimidine-5-carboxamide
CID 109262837
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902
N-cyclohexyl-6-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109341807
N-butyl-4-[6-(cyclohexylamino)pyrimidin-4-yl]-N-methylbenzamide
CID 53098979
N-tert-butyl-3-[[2-(cyclohexylamino)acetyl]amino]benzamide
CID 54816609
5-N-tert-butyl-3-N-cycloheptylpyridine-3,5-dicarboxamide
CID 109106897
3-[[6-(3-chlorophenyl)pyrimidin-4-yl]amino]piperidine-1-carboxamide
CID 167891867

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide (CID 53009873) is N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide is CC(C)(C)NC(=O)c1cccc(-c2cc(NC3CCCCC3)ncn2)c1.
What is the InChIKey of N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide?
The InChIKey is KXWGJWXLJLOZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-21(2,3)25-20(26)16-9-7-8-15(12-16)18-13-19(23-14-22-18)24-17-10-5-4-6-11-17/h7-9,12-14,17H,4-6,10-11H2,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide?
N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide has a molecular weight of 352.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 53009873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).