3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide

C24H23N7O5 — CID 59381036

IUPAC3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide
SMILESCOc1cc(OC)nc(N(C)c2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccon4)cc3)c2)n1
InChIInChI=1S/C24H23N7O5/c1-31(23-28-20(34-2)14-21(29-23)35-3)18-6-4-5-15(13-18)22(32)25-16-7-9-17(10-8-16)26-24(33)27-19-11-12-36-30-19/h4-14H,1-3H3,(H,25,32)(H2,26,27,30,33)
InChIKeyVZSHHMMSBITKHG-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.15
Rot. Bonds8

About 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide

3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide (PubChem CID 59381036) has the molecular formula C24H23N7O5 and a molecular weight of 489.49 g/mol. Its IUPAC name is 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide
PubChem CID59381036
Molecular FormulaC24H23N7O5
Molecular Weight489.49 g/mol
Exact Mass489.18
IUPAC Name3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide
SMILESCOc1cc(OC)nc(N(C)c2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccon4)cc3)c2)n1
InChIInChI=1S/C24H23N7O5/c1-31(23-28-20(34-2)14-21(29-23)35-3)18-6-4-5-15(13-18)22(32)25-16-7-9-17(10-8-16)26-24(33)27-19-11-12-36-30-19/h4-14H,1-3H3,(H,25,32)(H2,26,27,30,33)
InChIKeyVZSHHMMSBITKHG-UHFFFAOYSA-N
XLogP4.15
TPSA143.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-isoxazol-3-yl-4-methylbenzamide
CID 11710888
N-(2,6-dimethoxypyrimidin-4-yl)-3-nitrobenzamide
CID 3388968
6-Methoxy-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidin-4-amine
CID 10810406
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 11237916
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide
CID 11295245
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide
CID 11341574
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide
CID 11364792
N-[6-methoxy-2-[(4-nitrobenzoyl)amino]pyrimidin-4-yl]-4-nitrobenzamide
CID 58205234
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxamide
CID 59380897
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzamide
CID 59380944
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 59381057
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide
CID 59381165

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide?
The IUPAC name of 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide (CID 59381036) is 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide.
What is the SMILES notation for 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide?
The canonical SMILES for 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide is COc1cc(OC)nc(N(C)c2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccon4)cc3)c2)n1.
What is the InChIKey of 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide?
The InChIKey is VZSHHMMSBITKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O5/c1-31(23-28-20(34-2)14-21(29-23)35-3)18-6-4-5-15(13-18)22(32)25-16-7-9-17(10-8-16)26-24(33)27-19-11-12-36-30-19/h4-14H,1-3H3,(H,25,32)(H2,26,27,30,33).
What are the key properties of 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide?
3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide has a molecular weight of 489.49 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]-N-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]benzamide is sourced from PubChem (CID 59381036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).