N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide

C23H26N6O2 — CID 133349118

IUPACN-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide
SMILESCNC(=O)c1cccc(CNc2ncc(C)c(NCc3cccc(C(=O)NC)c3)n2)c1
InChIInChI=1S/C23H26N6O2/c1-15-12-27-23(28-14-17-7-5-9-19(11-17)22(31)25-3)29-20(15)26-13-16-6-4-8-18(10-16)21(30)24-2/h4-12H,13-14H2,1-3H3,(H,24,30)(H,25,31)(H2,26,27,28,29)
InChIKeyWQFLVZXWHJXQBF-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.73
Rot. Bonds8

About N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide

N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide (PubChem CID 133349118) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide
PubChem CID133349118
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC NameN-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide
SMILESCNC(=O)c1cccc(CNc2ncc(C)c(NCc3cccc(C(=O)NC)c3)n2)c1
InChIInChI=1S/C23H26N6O2/c1-15-12-27-23(28-14-17-7-5-9-19(11-17)22(31)25-3)29-20(15)26-13-16-6-4-8-18(10-16)21(30)24-2/h4-12H,13-14H2,1-3H3,(H,24,30)(H,25,31)(H2,26,27,28,29)
InChIKeyWQFLVZXWHJXQBF-UHFFFAOYSA-N
XLogP2.73
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(4,5-dimethylpyrimidin-2-yl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 84594611
4-N-[(3-chlorophenyl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80833018
3-[(ethenylamino)methyl]-N-methylbenzamide
CID 156799319
4-N-[(3-methoxyphenyl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80773950
3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide
CID 133335514
N-methyl-3-[(6-methyl-3-pyridinyl)methylamino]benzamide
CID 104756566
3-ethyl-N-methylbenzamide
CID 59115297
3-[[[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]methyl]-N-methylbenzamide
CID 133418388
3-[[(6-methoxypyrimidin-4-yl)amino]methyl]-N-methylbenzamide
CID 50983438
N-[2-(dimethylamino)ethyl]-3-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]benzamide
CID 133469974
3-amino-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazine-2-carboxamide
CID 32916582
N-methyl-3-[[(2-pyridin-3-yloxyacetyl)amino]methyl]benzamide
CID 91828637

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide?
The IUPAC name of N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide (CID 133349118) is N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide is CNC(=O)c1cccc(CNc2ncc(C)c(NCc3cccc(C(=O)NC)c3)n2)c1.
What is the InChIKey of N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide?
The InChIKey is WQFLVZXWHJXQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-15-12-27-23(28-14-17-7-5-9-19(11-17)22(31)25-3)29-20(15)26-13-16-6-4-8-18(10-16)21(30)24-2/h4-12H,13-14H2,1-3H3,(H,24,30)(H,25,31)(H2,26,27,28,29).
What are the key properties of N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide?
N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide has a molecular weight of 418.50 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide is sourced from PubChem (CID 133349118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).