3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide

C26H28N4O3 — CID 118304820

IUPAC3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide
SMILESCOc1cc(OC)nc(-c2ccc(NC(=O)c3cccc(C4CC4NCC4CC4)c3)cc2)n1
InChIInChI=1S/C26H28N4O3/c1-32-23-14-24(33-2)30-25(29-23)17-8-10-20(11-9-17)28-26(31)19-5-3-4-18(12-19)21-13-22(21)27-15-16-6-7-16/h3-5,8-12,14,16,21-22,27H,6-7,13,15H2,1-2H3,(H,28,31)
InChIKeyQXKVAUBFBVJDJR-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.27
Rot. Bonds9

About 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide

3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide (PubChem CID 118304820) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide
PubChem CID118304820
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide
SMILESCOc1cc(OC)nc(-c2ccc(NC(=O)c3cccc(C4CC4NCC4CC4)c3)cc2)n1
InChIInChI=1S/C26H28N4O3/c1-32-23-14-24(33-2)30-25(29-23)17-8-10-20(11-9-17)28-26(31)19-5-3-4-18(12-19)21-13-22(21)27-15-16-6-7-16/h3-5,8-12,14,16,21-22,27H,6-7,13,15H2,1-2H3,(H,28,31)
InChIKeyQXKVAUBFBVJDJR-UHFFFAOYSA-N
XLogP4.27
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminophenyl)-4-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]benzamide
CID 20786069
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 44193527
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 44193613
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 56935629
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 57400815
3-(trans-2-((cyclopropylmethyl)-amino)cyclopropyl)-N-(4-(pyrimidin-2-yl)phenyl)benzamide dihydrochloride
CID 117886345
N-[1-amino-3-[(4,6-dimethoxypyrimidin-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 2801454
N-(4-((6-methoxy-2-methylpyrimidin-4-yl)amino)phenyl)-2-(trifluoromethyl)benzamide
CID 42474365
N-{4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 42474368
1-benzoyl-N-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]piperidine-4-carboxamide
CID 172435346
3-fluoro-N-(4-((6-methoxy-2-methylpyrimidin-4-yl)amino)phenyl)benzamide
CID 42474345
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 71592655

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide?
The IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide (CID 118304820) is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide?
The canonical SMILES for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide is COc1cc(OC)nc(-c2ccc(NC(=O)c3cccc(C4CC4NCC4CC4)c3)cc2)n1.
What is the InChIKey of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide?
The InChIKey is QXKVAUBFBVJDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-32-23-14-24(33-2)30-25(29-23)17-8-10-20(11-9-17)28-26(31)19-5-3-4-18(12-19)21-13-22(21)27-15-16-6-7-16/h3-5,8-12,14,16,21-22,27H,6-7,13,15H2,1-2H3,(H,28,31).
What are the key properties of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide?
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]benzamide is sourced from PubChem (CID 118304820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).